2-amino-5-[[(2R)-1-[N-(carboxymethyl)anilino]-1-oxo-3-[(2-phenylphenyl)methylsulfanyl]propan-2-yl]amino]-5-oxopentanoic acid

C29H31N3O6S — CID 69261884

IUPAC2-amino-5-[[(2R)-1-[N-(carboxymethyl)anilino]-1-oxo-3-[(2-phenylphenyl)methylsulfanyl]propan-2-yl]amino]-5-oxopentanoic acid
SMILESNC(CCC(=O)N[C@@H](CSCc1ccccc1-c1ccccc1)C(=O)N(CC(=O)O)c1ccccc1)C(=O)O
InChIInChI=1S/C29H31N3O6S/c30-24(29(37)38)15-16-26(33)31-25(28(36)32(17-27(34)35)22-12-5-2-6-13-22)19-39-18-21-11-7-8-14-23(21)20-9-3-1-4-10-20/h1-14,24-25H,15-19,30H2,(H,31,33)(H,34,35)(H,37,38)/t24?,25-/m0/s1
InChIKeyISIGXZWMMPBJQO-BBMPLOMVSA-N
MW549.65 g/mol
LogP3.38
Rot. Bonds14

About 2-amino-5-[[(2R)-1-[N-(carboxymethyl)anilino]-1-oxo-3-[(2-phenylphenyl)methylsulfanyl]propan-2-yl]amino]-5-oxopentanoic acid

2-amino-5-[[(2R)-1-[N-(carboxymethyl)anilino]-1-oxo-3-[(2-phenylphenyl)methylsulfanyl]propan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 69261884) has the molecular formula C29H31N3O6S and a molecular weight of 549.65 g/mol. Its IUPAC name is 2-amino-5-[[(2R)-1-[N-(carboxymethyl)anilino]-1-oxo-3-[(2-phenylphenyl)methylsulfanyl]propan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-amino-5-[[(2R)-1-[N-(carboxymethyl)anilino]-1-oxo-3-[(2-phenylphenyl)methylsulfanyl]propan-2-yl]amino]-5-oxopentanoic acid
PubChem CID69261884
Molecular FormulaC29H31N3O6S
Molecular Weight549.65 g/mol
Exact Mass549.19
IUPAC Name2-amino-5-[[(2R)-1-[N-(carboxymethyl)anilino]-1-oxo-3-[(2-phenylphenyl)methylsulfanyl]propan-2-yl]amino]-5-oxopentanoic acid
SMILESNC(CCC(=O)N[C@@H](CSCc1ccccc1-c1ccccc1)C(=O)N(CC(=O)O)c1ccccc1)C(=O)O
InChIInChI=1S/C29H31N3O6S/c30-24(29(37)38)15-16-26(33)31-25(28(36)32(17-27(34)35)22-12-5-2-6-13-22)19-39-18-21-11-7-8-14-23(21)20-9-3-1-4-10-20/h1-14,24-25H,15-19,30H2,(H,31,33)(H,34,35)(H,37,38)/t24?,25-/m0/s1
InChIKeyISIGXZWMMPBJQO-BBMPLOMVSA-N
XLogP3.38
TPSA150.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.65
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-[N-(carboxymethyl)anilino]-3-oxopropyl]sulfanylmethyl]phenyl]benzoic acid
CID 69261523
2-amino-5-[[3-benzylsulfanyl-1-[[carboxy(phenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 20731911
(2S)-2-amino-5-[[(2R)-1-[N-(carboxymethyl)anilino]-3-(isoquinolin-1-ylmethylsulfonyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18442261
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1H-indol-3-ylmethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 71317122
(2S)-5-[[(2R)-1-[N-(carboxymethyl)anilino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 69261924
(2S)-2-amino-5-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-1-oxo-3-[(4-phenylphenyl)methylsulfanyl]propan-2-yl]amino]-5-oxopentanoic acid
CID 11555816
(2S)-2-amino-5-[[(2R)-3-(2-anilino-2-oxoethyl)sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 175355403
2-(N-[(2R)-2-aminopropanoyl]anilino)acetic acid
CID 78973201
2-[N-(2-methylpropanoyl)anilino]acetic acid
CID 28764984
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[4-(carboxymethyl)-N-(2-hydroxyethyl)anilino]ethylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 100998757
(2S)-2-amino-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-[carboxymethyl(phosphonomethyl)amino]-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 25153548
2-amino-3-[[4-methoxy-2-(2-phenylphenyl)phenyl]methylsulfanyl]propanoic acid
CID 141263860

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[(2R)-1-[N-(carboxymethyl)anilino]-1-oxo-3-[(2-phenylphenyl)methylsulfanyl]propan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 2-amino-5-[[(2R)-1-[N-(carboxymethyl)anilino]-1-oxo-3-[(2-phenylphenyl)methylsulfanyl]propan-2-yl]amino]-5-oxopentanoic acid (CID 69261884) is 2-amino-5-[[(2R)-1-[N-(carboxymethyl)anilino]-1-oxo-3-[(2-phenylphenyl)methylsulfanyl]propan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 2-amino-5-[[(2R)-1-[N-(carboxymethyl)anilino]-1-oxo-3-[(2-phenylphenyl)methylsulfanyl]propan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 2-amino-5-[[(2R)-1-[N-(carboxymethyl)anilino]-1-oxo-3-[(2-phenylphenyl)methylsulfanyl]propan-2-yl]amino]-5-oxopentanoic acid is NC(CCC(=O)N[C@@H](CSCc1ccccc1-c1ccccc1)C(=O)N(CC(=O)O)c1ccccc1)C(=O)O.
What is the InChIKey of 2-amino-5-[[(2R)-1-[N-(carboxymethyl)anilino]-1-oxo-3-[(2-phenylphenyl)methylsulfanyl]propan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is ISIGXZWMMPBJQO-BBMPLOMVSA-N. The full InChI is InChI=1S/C29H31N3O6S/c30-24(29(37)38)15-16-26(33)31-25(28(36)32(17-27(34)35)22-12-5-2-6-13-22)19-39-18-21-11-7-8-14-23(21)20-9-3-1-4-10-20/h1-14,24-25H,15-19,30H2,(H,31,33)(H,34,35)(H,37,38)/t24?,25-/m0/s1.
What are the key properties of 2-amino-5-[[(2R)-1-[N-(carboxymethyl)anilino]-1-oxo-3-[(2-phenylphenyl)methylsulfanyl]propan-2-yl]amino]-5-oxopentanoic acid?
2-amino-5-[[(2R)-1-[N-(carboxymethyl)anilino]-1-oxo-3-[(2-phenylphenyl)methylsulfanyl]propan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 549.65 g/mol, XLogP of 3.38, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[(2R)-1-[N-(carboxymethyl)anilino]-1-oxo-3-[(2-phenylphenyl)methylsulfanyl]propan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 69261884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).