2-amino-3-(4-sulfanylphenyl)propanoic acid;benzyl N-[2-(4-methylphenyl)-1-[(2R)-oxiran-2-yl]ethyl]carbamate;ethane;methyl 2-amino-3-(4-methylphenyl)propanoate;methyl 2-amino-3-(4-sulfanylphenyl)propanoate;bis(methyl 3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate);methyl 2-(phenylmethoxycarbonylamino)-3-(4-sulfanylphenyl)propanoate;3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid

C125H146N8O25S3 — CID 159383313

IUPAC2-amino-3-(4-sulfanylphenyl)propanoic acid;benzyl N-[2-(4-methylphenyl)-1-[(2R)-oxiran-2-yl]ethyl]carbamate;ethane;methyl 2-amino-3-(4-methylphenyl)propanoate;methyl 2-amino-3-(4-sulfanylphenyl)propanoate;bis(methyl 3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate);methyl 2-(phenylmethoxycarbonylamino)-3-(4-sulfanylphenyl)propanoate;3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCC.COC(=O)C(Cc1ccc(C)cc1)NC(=O)OCc1ccccc1.COC(=O)C(Cc1ccc(C)cc1)NC(=O)OCc1ccccc1.COC(=O)C(Cc1ccc(S)cc1)NC(=O)OCc1ccccc1.COC(=O)C(N)Cc1ccc(C)cc1.COC(=O)C(N)Cc1ccc(S)cc1.Cc1ccc(CC(NC(=O)OCc2ccccc2)C(=O)O)cc1.Cc1ccc(CC(NC(=O)OCc2ccccc2)[C@@H]2CO2)cc1.NC(Cc1ccc(S)cc1)C(=O)O
InChIInChI=1S/2C19H21NO4.C19H21NO3.C18H19NO4S.C18H19NO4.C11H15NO2.C10H13NO2S.C9H11NO2S.C2H6/c2*1-14-8-10-15(11-9-14)12-17(18(21)23-2)20-19(22)24-13-16-6-4-3-5-7-16;1-14-7-9-15(10-8-14)11-17(18-13-22-18)20-19(21)23-12-16-5-3-2-4-6-16;1-22-17(20)16(11-13-7-9-15(24)10-8-13)19-18(21)23-12-14-5-3-2-4-6-14;1-13-7-9-14(10-8-13)11-16(17(20)21)19-18(22)23-12-15-5-3-2-4-6-15;1-8-3-5-9(6-4-8)7-10(12)11(13)14-2;1-13-10(12)9(11)6-7-2-4-8(14)5-3-7;10-8(9(11)12)5-6-1-3-7(13)4-2-6;1-2/h2*3-11,17H,12-13H2,1-2H3,(H,20,22);2-10,17-18H,11-13H2,1H3,(H,20,21);2-10,16,24H,11-12H2,1H3,(H,19,21);2-10,16H,11-12H2,1H3,(H,19,22)(H,20,21);3-6,10H,7,12H2,1-2H3;2-5,9,14H,6,11H2,1H3;1-4,8,13H,5,10H2,(H,11,12);1-2H3/t;;17?,18-;;;;;;/m..0....../s1
InChIKeyLLEKKEPRCQKSOK-DONITEMPSA-N
MW2256.77 g/mol
LogP19.16
Rot. Bonds39

About 2-amino-3-(4-sulfanylphenyl)propanoic acid;benzyl N-[2-(4-methylphenyl)-1-[(2R)-oxiran-2-yl]ethyl]carbamate;ethane;methyl 2-amino-3-(4-methylphenyl)propanoate;methyl 2-amino-3-(4-sulfanylphenyl)propanoate;bis(methyl 3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate);methyl 2-(phenylmethoxycarbonylamino)-3-(4-sulfanylphenyl)propanoate;3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid

2-amino-3-(4-sulfanylphenyl)propanoic acid;benzyl N-[2-(4-methylphenyl)-1-[(2R)-oxiran-2-yl]ethyl]carbamate;ethane;methyl 2-amino-3-(4-methylphenyl)propanoate;methyl 2-amino-3-(4-sulfanylphenyl)propanoate;bis(methyl 3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate);methyl 2-(phenylmethoxycarbonylamino)-3-(4-sulfanylphenyl)propanoate;3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 159383313) has the molecular formula C125H146N8O25S3 and a molecular weight of 2256.77 g/mol. Its IUPAC name is 2-amino-3-(4-sulfanylphenyl)propanoic acid;benzyl N-[2-(4-methylphenyl)-1-[(2R)-oxiran-2-yl]ethyl]carbamate;ethane;methyl 2-amino-3-(4-methylphenyl)propanoate;methyl 2-amino-3-(4-sulfanylphenyl)propanoate;bis(methyl 3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate);methyl 2-(phenylmethoxycarbonylamino)-3-(4-sulfanylphenyl)propanoate;3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(4-sulfanylphenyl)propanoic acid;benzyl N-[2-(4-methylphenyl)-1-[(2R)-oxiran-2-yl]ethyl]carbamate;ethane;methyl 2-amino-3-(4-methylphenyl)propanoate;methyl 2-amino-3-(4-sulfanylphenyl)propanoate;bis(methyl 3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate);methyl 2-(phenylmethoxycarbonylamino)-3-(4-sulfanylphenyl)propanoate;3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID159383313
Molecular FormulaC125H146N8O25S3
Molecular Weight2256.77 g/mol
Exact Mass2254.96
IUPAC Name2-amino-3-(4-sulfanylphenyl)propanoic acid;benzyl N-[2-(4-methylphenyl)-1-[(2R)-oxiran-2-yl]ethyl]carbamate;ethane;methyl 2-amino-3-(4-methylphenyl)propanoate;methyl 2-amino-3-(4-sulfanylphenyl)propanoate;bis(methyl 3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate);methyl 2-(phenylmethoxycarbonylamino)-3-(4-sulfanylphenyl)propanoate;3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCC.COC(=O)C(Cc1ccc(C)cc1)NC(=O)OCc1ccccc1.COC(=O)C(Cc1ccc(C)cc1)NC(=O)OCc1ccccc1.COC(=O)C(Cc1ccc(S)cc1)NC(=O)OCc1ccccc1.COC(=O)C(N)Cc1ccc(C)cc1.COC(=O)C(N)Cc1ccc(S)cc1.Cc1ccc(CC(NC(=O)OCc2ccccc2)C(=O)O)cc1.Cc1ccc(CC(NC(=O)OCc2ccccc2)[C@@H]2CO2)cc1.NC(Cc1ccc(S)cc1)C(=O)O
InChIInChI=1S/2C19H21NO4.C19H21NO3.C18H19NO4S.C18H19NO4.C11H15NO2.C10H13NO2S.C9H11NO2S.C2H6/c2*1-14-8-10-15(11-9-14)12-17(18(21)23-2)20-19(22)24-13-16-6-4-3-5-7-16;1-14-7-9-15(10-8-14)11-17(18-13-22-18)20-19(21)23-12-16-5-3-2-4-6-16;1-22-17(20)16(11-13-7-9-15(24)10-8-13)19-18(21)23-12-14-5-3-2-4-6-14;1-13-7-9-14(10-8-13)11-16(17(20)21)19-18(22)23-12-15-5-3-2-4-6-15;1-8-3-5-9(6-4-8)7-10(12)11(13)14-2;1-13-10(12)9(11)6-7-2-4-8(14)5-3-7;10-8(9(11)12)5-6-1-3-7(13)4-2-6;1-2/h2*3-11,17H,12-13H2,1-2H3,(H,20,22);2-10,17-18H,11-13H2,1H3,(H,20,21);2-10,16,24H,11-12H2,1H3,(H,19,21);2-10,16H,11-12H2,1H3,(H,19,22)(H,20,21);3-6,10H,7,12H2,1-2H3;2-5,9,14H,6,11H2,1H3;1-4,8,13H,5,10H2,(H,11,12);1-2H3/t;;17?,18-;;;;;;/m..0....../s1
InChIKeyLLEKKEPRCQKSOK-DONITEMPSA-N
XLogP19.16
TPSA488.34 Ų
H-Bond Donors13
H-Bond Acceptors29
Rotatable Bonds39
Heavy Atoms161
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002256.77
LogP ≤ 519.16
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-amino-3-(4-sulfanylphenyl)propanoic acid;benzyl N-[2-(4-methylphenyl)-1-[(2R)-oxiran-2-yl]ethyl]carbamate;ethane;methyl 2-amino-3-(4-methylphenyl)propanoate;methyl 2-amino-3-(4-sulfanylphenyl)propanoate;bis(methyl 3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate);methyl 2-(phenylmethoxycarbonylamino)-3-(4-sulfanylphenyl)propanoate;3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid with MolForge

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Related Compounds

methyl 2-amino-3-(4-methylphenyl)propanoate;bis(methyl 3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate);methyl 2-(phenylmethoxycarbonylamino)-3-(4-sulfanylphenyl)propanoate;3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 91141967
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
ethane;2-[[4-(methoxymethyl)phenyl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 90811046
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 59585305
methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 67401665
methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118308465
benzyl N-[(1S)-2-hydroxy-1-[(2R)-oxiran-2-yl]ethyl]carbamate
CID 140568444
(1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-(4-methylphenyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)ethanamine;benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-1,6-bis(4-methylphenyl)-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate;benzyl N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(1R)-2-(4-methylphenyl)-1-(phenylmethoxycarbonylamino)ethyl]-1,3-dioxolan-4-yl]-2-(4-methylphenyl)ethyl]carbamate;benzyl N-[1-(4-methylphenyl)-3-oxopropan-2-yl]carbamate;bis(methyl 2-amino-3-(4-hydroxyphenyl)propanoate);methyl 3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 158730041
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
2-amino-3-phenylpropanoic acid;methyl 2-amino-3-phenylpropanoate
CID 22763650
3-(4-carbamoylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309263

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-sulfanylphenyl)propanoic acid;benzyl N-[2-(4-methylphenyl)-1-[(2R)-oxiran-2-yl]ethyl]carbamate;ethane;methyl 2-amino-3-(4-methylphenyl)propanoate;methyl 2-amino-3-(4-sulfanylphenyl)propanoate;bis(methyl 3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate);methyl 2-(phenylmethoxycarbonylamino)-3-(4-sulfanylphenyl)propanoate;3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 2-amino-3-(4-sulfanylphenyl)propanoic acid;benzyl N-[2-(4-methylphenyl)-1-[(2R)-oxiran-2-yl]ethyl]carbamate;ethane;methyl 2-amino-3-(4-methylphenyl)propanoate;methyl 2-amino-3-(4-sulfanylphenyl)propanoate;bis(methyl 3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate);methyl 2-(phenylmethoxycarbonylamino)-3-(4-sulfanylphenyl)propanoate;3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid (CID 159383313) is 2-amino-3-(4-sulfanylphenyl)propanoic acid;benzyl N-[2-(4-methylphenyl)-1-[(2R)-oxiran-2-yl]ethyl]carbamate;ethane;methyl 2-amino-3-(4-methylphenyl)propanoate;methyl 2-amino-3-(4-sulfanylphenyl)propanoate;bis(methyl 3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate);methyl 2-(phenylmethoxycarbonylamino)-3-(4-sulfanylphenyl)propanoate;3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 2-amino-3-(4-sulfanylphenyl)propanoic acid;benzyl N-[2-(4-methylphenyl)-1-[(2R)-oxiran-2-yl]ethyl]carbamate;ethane;methyl 2-amino-3-(4-methylphenyl)propanoate;methyl 2-amino-3-(4-sulfanylphenyl)propanoate;bis(methyl 3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate);methyl 2-(phenylmethoxycarbonylamino)-3-(4-sulfanylphenyl)propanoate;3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 2-amino-3-(4-sulfanylphenyl)propanoic acid;benzyl N-[2-(4-methylphenyl)-1-[(2R)-oxiran-2-yl]ethyl]carbamate;ethane;methyl 2-amino-3-(4-methylphenyl)propanoate;methyl 2-amino-3-(4-sulfanylphenyl)propanoate;bis(methyl 3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate);methyl 2-(phenylmethoxycarbonylamino)-3-(4-sulfanylphenyl)propanoate;3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid is CC.COC(=O)C(Cc1ccc(C)cc1)NC(=O)OCc1ccccc1.COC(=O)C(Cc1ccc(C)cc1)NC(=O)OCc1ccccc1.COC(=O)C(Cc1ccc(S)cc1)NC(=O)OCc1ccccc1.COC(=O)C(N)Cc1ccc(C)cc1.COC(=O)C(N)Cc1ccc(S)cc1.Cc1ccc(CC(NC(=O)OCc2ccccc2)C(=O)O)cc1.Cc1ccc(CC(NC(=O)OCc2ccccc2)[C@@H]2CO2)cc1.NC(Cc1ccc(S)cc1)C(=O)O.
What is the InChIKey of 2-amino-3-(4-sulfanylphenyl)propanoic acid;benzyl N-[2-(4-methylphenyl)-1-[(2R)-oxiran-2-yl]ethyl]carbamate;ethane;methyl 2-amino-3-(4-methylphenyl)propanoate;methyl 2-amino-3-(4-sulfanylphenyl)propanoate;bis(methyl 3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate);methyl 2-(phenylmethoxycarbonylamino)-3-(4-sulfanylphenyl)propanoate;3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is LLEKKEPRCQKSOK-DONITEMPSA-N. The full InChI is InChI=1S/2C19H21NO4.C19H21NO3.C18H19NO4S.C18H19NO4.C11H15NO2.C10H13NO2S.C9H11NO2S.C2H6/c2*1-14-8-10-15(11-9-14)12-17(18(21)23-2)20-19(22)24-13-16-6-4-3-5-7-16;1-14-7-9-15(10-8-14)11-17(18-13-22-18)20-19(21)23-12-16-5-3-2-4-6-16;1-22-17(20)16(11-13-7-9-15(24)10-8-13)19-18(21)23-12-14-5-3-2-4-6-14;1-13-7-9-14(10-8-13)11-16(17(20)21)19-18(22)23-12-15-5-3-2-4-6-15;1-8-3-5-9(6-4-8)7-10(12)11(13)14-2;1-13-10(12)9(11)6-7-2-4-8(14)5-3-7;10-8(9(11)12)5-6-1-3-7(13)4-2-6;1-2/h2*3-11,17H,12-13H2,1-2H3,(H,20,22);2-10,17-18H,11-13H2,1H3,(H,20,21);2-10,16,24H,11-12H2,1H3,(H,19,21);2-10,16H,11-12H2,1H3,(H,19,22)(H,20,21);3-6,10H,7,12H2,1-2H3;2-5,9,14H,6,11H2,1H3;1-4,8,13H,5,10H2,(H,11,12);1-2H3/t;;17?,18-;;;;;;/m..0....../s1.
What are the key properties of 2-amino-3-(4-sulfanylphenyl)propanoic acid;benzyl N-[2-(4-methylphenyl)-1-[(2R)-oxiran-2-yl]ethyl]carbamate;ethane;methyl 2-amino-3-(4-methylphenyl)propanoate;methyl 2-amino-3-(4-sulfanylphenyl)propanoate;bis(methyl 3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate);methyl 2-(phenylmethoxycarbonylamino)-3-(4-sulfanylphenyl)propanoate;3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
2-amino-3-(4-sulfanylphenyl)propanoic acid;benzyl N-[2-(4-methylphenyl)-1-[(2R)-oxiran-2-yl]ethyl]carbamate;ethane;methyl 2-amino-3-(4-methylphenyl)propanoate;methyl 2-amino-3-(4-sulfanylphenyl)propanoate;bis(methyl 3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate);methyl 2-(phenylmethoxycarbonylamino)-3-(4-sulfanylphenyl)propanoate;3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 2256.77 g/mol, XLogP of 19.16, 39 rotatable bonds, 13 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-sulfanylphenyl)propanoic acid;benzyl N-[2-(4-methylphenyl)-1-[(2R)-oxiran-2-yl]ethyl]carbamate;ethane;methyl 2-amino-3-(4-methylphenyl)propanoate;methyl 2-amino-3-(4-sulfanylphenyl)propanoate;bis(methyl 3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate);methyl 2-(phenylmethoxycarbonylamino)-3-(4-sulfanylphenyl)propanoate;3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 159383313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).