(2S)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[2-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]ethylamino]butanoic acid

C33H38N2O8 — CID 70080901

IUPAC(2S)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[2-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]ethylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)NCCc1ccc(OCC(=O)OCc2ccccc2)cc1)[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C33H38N2O8/c1-33(2,3)43-32(40)35-29(27(31(38)39)20-24-10-6-4-7-11-24)30(37)34-19-18-23-14-16-26(17-15-23)41-22-28(36)42-21-25-12-8-5-9-13-25/h4-17,27,29H,18-22H2,1-3H3,(H,34,37)(H,35,40)(H,38,39)/t27-,29?/m0/s1
InChIKeyNMZTYFGOADVIPY-BVOOQYFDSA-N
MW590.67 g/mol
LogP4.30
Rot. Bonds14

About (2S)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[2-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]ethylamino]butanoic acid

(2S)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[2-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]ethylamino]butanoic acid (PubChem CID 70080901) has the molecular formula C33H38N2O8 and a molecular weight of 590.67 g/mol. Its IUPAC name is (2S)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[2-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]ethylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[2-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]ethylamino]butanoic acid
PubChem CID70080901
Molecular FormulaC33H38N2O8
Molecular Weight590.67 g/mol
Exact Mass590.26
IUPAC Name(2S)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[2-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]ethylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)NCCc1ccc(OCC(=O)OCc2ccccc2)cc1)[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C33H38N2O8/c1-33(2,3)43-32(40)35-29(27(31(38)39)20-24-10-6-4-7-11-24)30(37)34-19-18-23-14-16-26(17-15-23)41-22-28(36)42-21-25-12-8-5-9-13-25/h4-17,27,29H,18-22H2,1-3H3,(H,34,37)(H,35,40)(H,38,39)/t27-,29?/m0/s1
InChIKeyNMZTYFGOADVIPY-BVOOQYFDSA-N
XLogP4.30
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.67
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

methyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]acetate
CID 59456133
tert-butyl N-[1-bromo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 19261588
benzyl N-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]ethyl]carbamate
CID 69064969
(3S)-2-benzyl-4-(4-carboxybutylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 67746829
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917544
benzyl 2-[[(2R)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]pentanoyl]amino]acetate
CID 12854305
tert-butyl N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 14136105
tert-butyl N-[(2S,3R)-4-amino-3-benzyl-1-(hydroxyamino)-1,4-dioxobutan-2-yl]carbamate
CID 142645746
(2S)-3-[4-(2-methoxy-2-oxoethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 59910020
2-deuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid
CID 140843249
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate
CID 23572757
(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylmethoxyphenyl)butanoic acid
CID 51357665

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[2-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]ethylamino]butanoic acid?
The IUPAC name of (2S)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[2-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]ethylamino]butanoic acid (CID 70080901) is (2S)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[2-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]ethylamino]butanoic acid.
What is the SMILES notation for (2S)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[2-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]ethylamino]butanoic acid?
The canonical SMILES for (2S)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[2-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]ethylamino]butanoic acid is CC(C)(C)OC(=O)NC(C(=O)NCCc1ccc(OCC(=O)OCc2ccccc2)cc1)[C@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[2-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]ethylamino]butanoic acid?
The InChIKey is NMZTYFGOADVIPY-BVOOQYFDSA-N. The full InChI is InChI=1S/C33H38N2O8/c1-33(2,3)43-32(40)35-29(27(31(38)39)20-24-10-6-4-7-11-24)30(37)34-19-18-23-14-16-26(17-15-23)41-22-28(36)42-21-25-12-8-5-9-13-25/h4-17,27,29H,18-22H2,1-3H3,(H,34,37)(H,35,40)(H,38,39)/t27-,29?/m0/s1.
What are the key properties of (2S)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[2-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]ethylamino]butanoic acid?
(2S)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[2-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]ethylamino]butanoic acid has a molecular weight of 590.67 g/mol, XLogP of 4.30, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[2-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]ethylamino]butanoic acid is sourced from PubChem (CID 70080901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).