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

C85H95N5O18S — CID 91141967

IUPACmethyl 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
SMILESCOC(=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.Cc1ccc(CC(NC(=O)OCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/2C19H21NO4.C18H19NO4S.C18H19NO4.C11H15NO2/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;1-22-17(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/h2*3-11,17H,12-13H2,1-2H3,(H,20,22);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
InChIKeyLKJSNVAPSVVKDC-UHFFFAOYSA-N
MW1506.78 g/mol
LogP12.95
Rot. Bonds27

About 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

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 (PubChem CID 91141967) has the molecular formula C85H95N5O18S and a molecular weight of 1506.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID91141967
Molecular FormulaC85H95N5O18S
Molecular Weight1506.78 g/mol
Exact Mass1505.64
IUPAC Namemethyl 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
SMILESCOC(=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.Cc1ccc(CC(NC(=O)OCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/2C19H21NO4.C18H19NO4S.C18H19NO4.C11H15NO2/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;1-22-17(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/h2*3-11,17H,12-13H2,1-2H3,(H,20,22);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
InChIKeyLKJSNVAPSVVKDC-UHFFFAOYSA-N
XLogP12.95
TPSA321.84 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds27
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001506.78
LogP ≤ 512.95
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is 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.Cc1ccc(CC(NC(=O)OCc2ccccc2)C(=O)O)cc1.
What is the InChIKey of 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?
The InChIKey is LKJSNVAPSVVKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H21NO4.C18H19NO4S.C18H19NO4.C11H15NO2/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;1-22-17(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/h2*3-11,17H,12-13H2,1-2H3,(H,20,22);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.
What are the key properties of 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?
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 has a molecular weight of 1506.78 g/mol, XLogP of 12.95, 27 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91141967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).