3-[[2-[3-[[(2S)-3-(2-acetyl-4-hydroxyphenyl)-2-aminopropanoyl]amino]-6-benzyl-2-oxo-1-pyridinyl]acetyl]amino]-4-oxobutanoic acid

C29H30N4O8 — CID 22875473

IUPAC3-[[2-[3-[[(2S)-3-(2-acetyl-4-hydroxyphenyl)-2-aminopropanoyl]amino]-6-benzyl-2-oxo-1-pyridinyl]acetyl]amino]-4-oxobutanoic acid
SMILESCC(=O)c1cc(O)ccc1C[C@H](N)C(=O)Nc1ccc(Cc2ccccc2)n(CC(=O)NC(C=O)CC(=O)O)c1=O
InChIInChI=1S/C29H30N4O8/c1-17(35)23-14-22(36)9-7-19(23)12-24(30)28(40)32-25-10-8-21(11-18-5-3-2-4-6-18)33(29(25)41)15-26(37)31-20(16-34)13-27(38)39/h2-10,14,16,20,24,36H,11-13,15,30H2,1H3,(H,31,37)(H,32,40)(H,38,39)/t20?,24-/m0/s1
InChIKeySHSWXUXAKKGUIG-JWIMYKKASA-N
MW562.58 g/mol
LogP1.01
Rot. Bonds13

About 3-[[2-[3-[[(2S)-3-(2-acetyl-4-hydroxyphenyl)-2-aminopropanoyl]amino]-6-benzyl-2-oxo-1-pyridinyl]acetyl]amino]-4-oxobutanoic acid

3-[[2-[3-[[(2S)-3-(2-acetyl-4-hydroxyphenyl)-2-aminopropanoyl]amino]-6-benzyl-2-oxo-1-pyridinyl]acetyl]amino]-4-oxobutanoic acid (PubChem CID 22875473) has the molecular formula C29H30N4O8 and a molecular weight of 562.58 g/mol. Its IUPAC name is 3-[[2-[3-[[(2S)-3-(2-acetyl-4-hydroxyphenyl)-2-aminopropanoyl]amino]-6-benzyl-2-oxo-1-pyridinyl]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[2-[3-[[(2S)-3-(2-acetyl-4-hydroxyphenyl)-2-aminopropanoyl]amino]-6-benzyl-2-oxo-1-pyridinyl]acetyl]amino]-4-oxobutanoic acid
PubChem CID22875473
Molecular FormulaC29H30N4O8
Molecular Weight562.58 g/mol
Exact Mass562.21
IUPAC Name3-[[2-[3-[[(2S)-3-(2-acetyl-4-hydroxyphenyl)-2-aminopropanoyl]amino]-6-benzyl-2-oxo-1-pyridinyl]acetyl]amino]-4-oxobutanoic acid
SMILESCC(=O)c1cc(O)ccc1C[C@H](N)C(=O)Nc1ccc(Cc2ccccc2)n(CC(=O)NC(C=O)CC(=O)O)c1=O
InChIInChI=1S/C29H30N4O8/c1-17(35)23-14-22(36)9-7-19(23)12-24(30)28(40)32-25-10-8-21(11-18-5-3-2-4-6-18)33(29(25)41)15-26(37)31-20(16-34)13-27(38)39/h2-10,14,16,20,24,36H,11-13,15,30H2,1H3,(H,31,37)(H,32,40)(H,38,39)/t20?,24-/m0/s1
InChIKeySHSWXUXAKKGUIG-JWIMYKKASA-N
XLogP1.01
TPSA197.89 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.58
LogP ≤ 51.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 3-[[2-[3-[[(2S)-3-(2-acetyl-4-hydroxyphenyl)-2-aminopropanoyl]amino]-6-benzyl-2-oxo-1-pyridinyl]acetyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 57199276
(2S)-2-amino-N-(4-hydroxy-2-methylphenyl)-3-phenylpropanamide
CID 78995809
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2S)-1-oxo-3-phenylpropan-2-yl]propanamide
CID 18658342
(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanamide
CID 18610413
methyl (2S)-2-amino-3-(2-benzyl-4-hydroxyphenyl)propanoate
CID 57157888
2-amino-N-(1-oxo-3-phenylpropan-2-yl)-3-phenylpropanamide;copper
CID 173080162
acetic acid;(3S)-3-amino-4-oxo-4-[(2-phenylacetyl)amino]butanoic acid
CID 18653902
N-[6-benzyl-1-[2-[[(3Z)-3-ethenylhexa-3,5-dienyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]butanamide;methanamine
CID 143366761
(2S)-2-amino-N-(2,4-dimethoxyphenyl)-3-phenylpropanamide
CID 22691240
(2S)-2-amino-3-(3-hydroxyphenyl)-N-methylpropanamide
CID 20638149
(2S)-2-amino-N-(2-ethylphenyl)-3-(4-hydroxyphenyl)propanamide
CID 61149131
2-amino-N-(4-iodo-2-methylphenyl)-3-phenylpropanamide
CID 43708097

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-[[(2S)-3-(2-acetyl-4-hydroxyphenyl)-2-aminopropanoyl]amino]-6-benzyl-2-oxo-1-pyridinyl]acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-[[2-[3-[[(2S)-3-(2-acetyl-4-hydroxyphenyl)-2-aminopropanoyl]amino]-6-benzyl-2-oxo-1-pyridinyl]acetyl]amino]-4-oxobutanoic acid (CID 22875473) is 3-[[2-[3-[[(2S)-3-(2-acetyl-4-hydroxyphenyl)-2-aminopropanoyl]amino]-6-benzyl-2-oxo-1-pyridinyl]acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[[2-[3-[[(2S)-3-(2-acetyl-4-hydroxyphenyl)-2-aminopropanoyl]amino]-6-benzyl-2-oxo-1-pyridinyl]acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[[2-[3-[[(2S)-3-(2-acetyl-4-hydroxyphenyl)-2-aminopropanoyl]amino]-6-benzyl-2-oxo-1-pyridinyl]acetyl]amino]-4-oxobutanoic acid is CC(=O)c1cc(O)ccc1C[C@H](N)C(=O)Nc1ccc(Cc2ccccc2)n(CC(=O)NC(C=O)CC(=O)O)c1=O.
What is the InChIKey of 3-[[2-[3-[[(2S)-3-(2-acetyl-4-hydroxyphenyl)-2-aminopropanoyl]amino]-6-benzyl-2-oxo-1-pyridinyl]acetyl]amino]-4-oxobutanoic acid?
The InChIKey is SHSWXUXAKKGUIG-JWIMYKKASA-N. The full InChI is InChI=1S/C29H30N4O8/c1-17(35)23-14-22(36)9-7-19(23)12-24(30)28(40)32-25-10-8-21(11-18-5-3-2-4-6-18)33(29(25)41)15-26(37)31-20(16-34)13-27(38)39/h2-10,14,16,20,24,36H,11-13,15,30H2,1H3,(H,31,37)(H,32,40)(H,38,39)/t20?,24-/m0/s1.
What are the key properties of 3-[[2-[3-[[(2S)-3-(2-acetyl-4-hydroxyphenyl)-2-aminopropanoyl]amino]-6-benzyl-2-oxo-1-pyridinyl]acetyl]amino]-4-oxobutanoic acid?
3-[[2-[3-[[(2S)-3-(2-acetyl-4-hydroxyphenyl)-2-aminopropanoyl]amino]-6-benzyl-2-oxo-1-pyridinyl]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 562.58 g/mol, XLogP of 1.01, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-[[(2S)-3-(2-acetyl-4-hydroxyphenyl)-2-aminopropanoyl]amino]-6-benzyl-2-oxo-1-pyridinyl]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22875473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).