(2S,3R)-2-(ethylamino)-3-hydroxybutanoic acid;N-ethyl-N-propan-2-ylpropan-2-amine;propane;prop-2-enyl 2-[[(2S,3R)-3-butoxy-2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]butanoyl]-methylamino]acetate;prop-2-enyl 2-[[(2S,3R)-3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]acetate;propylbenzene

C67H127N7O14 — CID 163543180

IUPAC(2S,3R)-2-(ethylamino)-3-hydroxybutanoic acid;N-ethyl-N-propan-2-ylpropan-2-amine;propane;prop-2-enyl 2-[[(2S,3R)-3-butoxy-2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]butanoyl]-methylamino]acetate;prop-2-enyl 2-[[(2S,3R)-3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]acetate;propylbenzene
SMILESC=CCOC(=O)CN(C)C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OCCCC.C=CCOC(=O)CN(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C)[C@@H](C)OCCCC.CCC.CCCc1ccccc1.CCN(C(C)C)C(C)C.CCN[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C22H41N3O5.C19H34N2O6.C9H12.C8H19N.C6H13NO3.C3H8/c1-9-11-13-29-17(5)20(22(28)25(8)15-19(26)30-12-10-2)23-21(27)18(24(6)7)14-16(3)4;1-8-10-12-25-14(3)16(20-18(24)27-19(4,5)6)17(23)21(7)13-15(22)26-11-9-2;1-2-6-9-7-4-3-5-8-9;1-6-9(7(2)3)8(4)5;1-3-7-5(4(2)8)6(9)10;1-3-2/h10,16-18,20H,2,9,11-15H2,1,3-8H3,(H,23,27);9,14,16H,2,8,10-13H2,1,3-7H3,(H,20,24);3-5,7-8H,2,6H2,1H3;7-8H,6H2,1-5H3;4-5,7-8H,3H2,1-2H3,(H,9,10);3H2,1-2H3/t17-,18+,20+;14-,16+;;;4-,5+;/m11..1./s1
InChIKeyFCVKOYUMNGUFRB-WNWUXCJBSA-N
MW1254.79 g/mol
LogP9.72
Rot. Bonds35

About (2S,3R)-2-(ethylamino)-3-hydroxybutanoic acid;N-ethyl-N-propan-2-ylpropan-2-amine;propane;prop-2-enyl 2-[[(2S,3R)-3-butoxy-2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]butanoyl]-methylamino]acetate;prop-2-enyl 2-[[(2S,3R)-3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]acetate;propylbenzene

(2S,3R)-2-(ethylamino)-3-hydroxybutanoic acid;N-ethyl-N-propan-2-ylpropan-2-amine;propane;prop-2-enyl 2-[[(2S,3R)-3-butoxy-2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]butanoyl]-methylamino]acetate;prop-2-enyl 2-[[(2S,3R)-3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]acetate;propylbenzene (PubChem CID 163543180) has the molecular formula C67H127N7O14 and a molecular weight of 1254.79 g/mol. Its IUPAC name is (2S,3R)-2-(ethylamino)-3-hydroxybutanoic acid;N-ethyl-N-propan-2-ylpropan-2-amine;propane;prop-2-enyl 2-[[(2S,3R)-3-butoxy-2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]butanoyl]-methylamino]acetate;prop-2-enyl 2-[[(2S,3R)-3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]acetate;propylbenzene.

Molecular Properties

Compound Name(2S,3R)-2-(ethylamino)-3-hydroxybutanoic acid;N-ethyl-N-propan-2-ylpropan-2-amine;propane;prop-2-enyl 2-[[(2S,3R)-3-butoxy-2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]butanoyl]-methylamino]acetate;prop-2-enyl 2-[[(2S,3R)-3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]acetate;propylbenzene
PubChem CID163543180
Molecular FormulaC67H127N7O14
Molecular Weight1254.79 g/mol
Exact Mass1253.94
IUPAC Name(2S,3R)-2-(ethylamino)-3-hydroxybutanoic acid;N-ethyl-N-propan-2-ylpropan-2-amine;propane;prop-2-enyl 2-[[(2S,3R)-3-butoxy-2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]butanoyl]-methylamino]acetate;prop-2-enyl 2-[[(2S,3R)-3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]acetate;propylbenzene
SMILESC=CCOC(=O)CN(C)C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OCCCC.C=CCOC(=O)CN(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C)[C@@H](C)OCCCC.CCC.CCCc1ccccc1.CCN(C(C)C)C(C)C.CCN[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C22H41N3O5.C19H34N2O6.C9H12.C8H19N.C6H13NO3.C3H8/c1-9-11-13-29-17(5)20(22(28)25(8)15-19(26)30-12-10-2)23-21(27)18(24(6)7)14-16(3)4;1-8-10-12-25-14(3)16(20-18(24)27-19(4,5)6)17(23)21(7)13-15(22)26-11-9-2;1-2-6-9-7-4-3-5-8-9;1-6-9(7(2)3)8(4)5;1-3-7-5(4(2)8)6(9)10;1-3-2/h10,16-18,20H,2,9,11-15H2,1,3-8H3,(H,23,27);9,14,16H,2,8,10-13H2,1,3-7H3,(H,20,24);3-5,7-8H,2,6H2,1H3;7-8H,6H2,1-5H3;4-5,7-8H,3H2,1-2H3,(H,9,10);3H2,1-2H3/t17-,18+,20+;14-,16+;;;4-,5+;/m11..1./s1
InChIKeyFCVKOYUMNGUFRB-WNWUXCJBSA-N
XLogP9.72
TPSA255.15 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds35
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001254.79
LogP ≤ 59.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2S,3R)-2-(ethylamino)-3-hydroxybutanoic acid;N-ethyl-N-propan-2-ylpropan-2-amine;propane;prop-2-enyl 2-[[(2S,3R)-3-butoxy-2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]butanoyl]-methylamino]acetate;prop-2-enyl 2-[[(2S,3R)-3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]acetate;propylbenzene with MolForge

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Related Compounds

prop-2-enyl 2-[methyl-[(2S,3R)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-3-phenylmethoxybutanoyl]amino]acetate
CID 162704000
prop-2-enyl 2-[methyl-[(2S,3R)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-phenylmethoxybutanoyl]amino]acetate
CID 175924384
prop-2-enyl 2-[methyl-[(2S)-2-[[4-methyl-2-[methyl-[4-methyl-2-[[2-[methyl-[2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-phenylmethoxybutanoyl]amino]acetate
CID 146637694
tert-butyl 2-[methyl-[(2R)-4-methyl-2-[methyl-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]acetate
CID 11283523
benzyl (2R)-2-[2-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-2-[2-[methyl-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]oxy-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]oxy-3-phenylpropanoate
CID 135009315
(2S)-3-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-prop-2-enoxybutanoic acid
CID 57081641
(2R,3R,4R,5R)-3-hydroxy-5-[(2S,3R)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]-3-phenylmethoxybutanoyl]oxy-2,4-dimethyloctadecanoic acid
CID 11721986
tert-butyl N-[1-[benzyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 86921437
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(phenylmethoxycarbonylamino)propoxy]butanoate
CID 155209718
methyl (2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]butanoate
CID 7073147
tert-butyl (2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(phenylmethoxycarbonylamino)propoxy]butanoate;sulfane
CID 158958366
3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 71245585

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(ethylamino)-3-hydroxybutanoic acid;N-ethyl-N-propan-2-ylpropan-2-amine;propane;prop-2-enyl 2-[[(2S,3R)-3-butoxy-2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]butanoyl]-methylamino]acetate;prop-2-enyl 2-[[(2S,3R)-3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]acetate;propylbenzene?
The IUPAC name of (2S,3R)-2-(ethylamino)-3-hydroxybutanoic acid;N-ethyl-N-propan-2-ylpropan-2-amine;propane;prop-2-enyl 2-[[(2S,3R)-3-butoxy-2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]butanoyl]-methylamino]acetate;prop-2-enyl 2-[[(2S,3R)-3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]acetate;propylbenzene (CID 163543180) is (2S,3R)-2-(ethylamino)-3-hydroxybutanoic acid;N-ethyl-N-propan-2-ylpropan-2-amine;propane;prop-2-enyl 2-[[(2S,3R)-3-butoxy-2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]butanoyl]-methylamino]acetate;prop-2-enyl 2-[[(2S,3R)-3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]acetate;propylbenzene.
What is the SMILES notation for (2S,3R)-2-(ethylamino)-3-hydroxybutanoic acid;N-ethyl-N-propan-2-ylpropan-2-amine;propane;prop-2-enyl 2-[[(2S,3R)-3-butoxy-2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]butanoyl]-methylamino]acetate;prop-2-enyl 2-[[(2S,3R)-3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]acetate;propylbenzene?
The canonical SMILES for (2S,3R)-2-(ethylamino)-3-hydroxybutanoic acid;N-ethyl-N-propan-2-ylpropan-2-amine;propane;prop-2-enyl 2-[[(2S,3R)-3-butoxy-2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]butanoyl]-methylamino]acetate;prop-2-enyl 2-[[(2S,3R)-3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]acetate;propylbenzene is C=CCOC(=O)CN(C)C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OCCCC.C=CCOC(=O)CN(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C)[C@@H](C)OCCCC.CCC.CCCc1ccccc1.CCN(C(C)C)C(C)C.CCN[C@H](C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S,3R)-2-(ethylamino)-3-hydroxybutanoic acid;N-ethyl-N-propan-2-ylpropan-2-amine;propane;prop-2-enyl 2-[[(2S,3R)-3-butoxy-2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]butanoyl]-methylamino]acetate;prop-2-enyl 2-[[(2S,3R)-3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]acetate;propylbenzene?
The InChIKey is FCVKOYUMNGUFRB-WNWUXCJBSA-N. The full InChI is InChI=1S/C22H41N3O5.C19H34N2O6.C9H12.C8H19N.C6H13NO3.C3H8/c1-9-11-13-29-17(5)20(22(28)25(8)15-19(26)30-12-10-2)23-21(27)18(24(6)7)14-16(3)4;1-8-10-12-25-14(3)16(20-18(24)27-19(4,5)6)17(23)21(7)13-15(22)26-11-9-2;1-2-6-9-7-4-3-5-8-9;1-6-9(7(2)3)8(4)5;1-3-7-5(4(2)8)6(9)10;1-3-2/h10,16-18,20H,2,9,11-15H2,1,3-8H3,(H,23,27);9,14,16H,2,8,10-13H2,1,3-7H3,(H,20,24);3-5,7-8H,2,6H2,1H3;7-8H,6H2,1-5H3;4-5,7-8H,3H2,1-2H3,(H,9,10);3H2,1-2H3/t17-,18+,20+;14-,16+;;;4-,5+;/m11..1./s1.
What are the key properties of (2S,3R)-2-(ethylamino)-3-hydroxybutanoic acid;N-ethyl-N-propan-2-ylpropan-2-amine;propane;prop-2-enyl 2-[[(2S,3R)-3-butoxy-2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]butanoyl]-methylamino]acetate;prop-2-enyl 2-[[(2S,3R)-3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]acetate;propylbenzene?
(2S,3R)-2-(ethylamino)-3-hydroxybutanoic acid;N-ethyl-N-propan-2-ylpropan-2-amine;propane;prop-2-enyl 2-[[(2S,3R)-3-butoxy-2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]butanoyl]-methylamino]acetate;prop-2-enyl 2-[[(2S,3R)-3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]acetate;propylbenzene has a molecular weight of 1254.79 g/mol, XLogP of 9.72, 35 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(ethylamino)-3-hydroxybutanoic acid;N-ethyl-N-propan-2-ylpropan-2-amine;propane;prop-2-enyl 2-[[(2S,3R)-3-butoxy-2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]butanoyl]-methylamino]acetate;prop-2-enyl 2-[[(2S,3R)-3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]acetate;propylbenzene is sourced from PubChem (CID 163543180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).