(3S)-2-benzyl-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid

C28H28N2O8 — CID 70524923

IUPAC(3S)-2-benzyl-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
SMILESO=C(N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(Cc1ccccc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C28H28N2O8/c31-21-13-11-19(12-14-21)16-23(27(35)36)29-25(32)24(22(26(33)34)15-18-7-3-1-4-8-18)30-28(37)38-17-20-9-5-2-6-10-20/h1-14,22-24,31H,15-17H2,(H,29,32)(H,30,37)(H,33,34)(H,35,36)/t22?,23-,24-/m0/s1
InChIKeyAQDHNXOBRDGDGP-VYCPFJESSA-N
MW520.54 g/mol
LogP2.74
Rot. Bonds12

About (3S)-2-benzyl-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid

(3S)-2-benzyl-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 70524923) has the molecular formula C28H28N2O8 and a molecular weight of 520.54 g/mol. Its IUPAC name is (3S)-2-benzyl-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(3S)-2-benzyl-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID70524923
Molecular FormulaC28H28N2O8
Molecular Weight520.54 g/mol
Exact Mass520.18
IUPAC Name(3S)-2-benzyl-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
SMILESO=C(N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(Cc1ccccc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C28H28N2O8/c31-21-13-11-19(12-14-21)16-23(27(35)36)29-25(32)24(22(26(33)34)15-18-7-3-1-4-8-18)30-28(37)38-17-20-9-5-2-6-10-20/h1-14,22-24,31H,15-17H2,(H,29,32)(H,30,37)(H,33,34)(H,35,36)/t22?,23-,24-/m0/s1
InChIKeyAQDHNXOBRDGDGP-VYCPFJESSA-N
XLogP2.74
TPSA162.26 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.54
LogP ≤ 52.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 7188264
(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 7188262
(3S)-4-[[(1S)-1-aminoethyl]amino]-2-benzyl-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 57083743
(2S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 6992454
(4S)-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 58915993
(2S)-2-[[5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 23652148
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoic acid
CID 6992485
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 44725016
methyl (2S)-3-(4-hydroxyphenyl)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 45049943
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996
3-(4-hydroxyphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 3794429

Frequently Asked Questions

What is the IUPAC name of (3S)-2-benzyl-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of (3S)-2-benzyl-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid (CID 70524923) is (3S)-2-benzyl-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (3S)-2-benzyl-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for (3S)-2-benzyl-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid is O=C(N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(Cc1ccccc1)C(=O)O)OCc1ccccc1.
What is the InChIKey of (3S)-2-benzyl-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is AQDHNXOBRDGDGP-VYCPFJESSA-N. The full InChI is InChI=1S/C28H28N2O8/c31-21-13-11-19(12-14-21)16-23(27(35)36)29-25(32)24(22(26(33)34)15-18-7-3-1-4-8-18)30-28(37)38-17-20-9-5-2-6-10-20/h1-14,22-24,31H,15-17H2,(H,29,32)(H,30,37)(H,33,34)(H,35,36)/t22?,23-,24-/m0/s1.
What are the key properties of (3S)-2-benzyl-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
(3S)-2-benzyl-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 520.54 g/mol, XLogP of 2.74, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-benzyl-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 70524923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).