(2S)-2-acetamido-4-oxopentanoic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanal

C16H22N2O7 — CID 144798696

IUPAC(2S)-2-acetamido-4-oxopentanoic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanal
SMILESCC(=O)C[C@H](NC(C)=O)C(=O)O.N[C@H](C=O)Cc1ccc(O)c(O)c1
InChIInChI=1S/C9H11NO3.C7H11NO4/c10-7(5-11)3-6-1-2-8(12)9(13)4-6;1-4(9)3-6(7(11)12)8-5(2)10/h1-2,4-5,7,12-13H,3,10H2;6H,3H2,1-2H3,(H,8,10)(H,11,12)/t7-;6-/m00/s1
InChIKeyAHMPKCQPNGYSJK-KSTOEEEWSA-N
MW354.36 g/mol
LogP-0.28
Rot. Bonds7

About (2S)-2-acetamido-4-oxopentanoic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanal

(2S)-2-acetamido-4-oxopentanoic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanal (PubChem CID 144798696) has the molecular formula C16H22N2O7 and a molecular weight of 354.36 g/mol. Its IUPAC name is (2S)-2-acetamido-4-oxopentanoic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanal.

Molecular Properties

Compound Name(2S)-2-acetamido-4-oxopentanoic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanal
PubChem CID144798696
Molecular FormulaC16H22N2O7
Molecular Weight354.36 g/mol
Exact Mass354.14
IUPAC Name(2S)-2-acetamido-4-oxopentanoic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanal
SMILESCC(=O)C[C@H](NC(C)=O)C(=O)O.N[C@H](C=O)Cc1ccc(O)c(O)c1
InChIInChI=1S/C9H11NO3.C7H11NO4/c10-7(5-11)3-6-1-2-8(12)9(13)4-6;1-4(9)3-6(7(11)12)8-5(2)10/h1-2,4-5,7,12-13H,3,10H2;6H,3H2,1-2H3,(H,8,10)(H,11,12)/t7-;6-/m00/s1
InChIKeyAHMPKCQPNGYSJK-KSTOEEEWSA-N
XLogP-0.28
TPSA167.02 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 5-0.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (2S)-2-acetamido-4-oxopentanoic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-acetamidobutanedioic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid
CID 145267669
(2R)-2-acetamido-3-sulfanylpropanoic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid
CID 155167283
2-acetamido-3-(3,4-dihydroxyphenyl)propanamide
CID 10466712
N-[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]acetamide
CID 59760615
methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate
CID 57243303
(2S)-3-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)propanoic acid
CID 138712858
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 73356106
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;uranium
CID 157307595
tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium
CID 163286860
CID 175932180
CID 175932180
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate
CID 77239806
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrochloride
CID 66974739

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-4-oxopentanoic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanal?
The IUPAC name of (2S)-2-acetamido-4-oxopentanoic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanal (CID 144798696) is (2S)-2-acetamido-4-oxopentanoic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanal.
What is the SMILES notation for (2S)-2-acetamido-4-oxopentanoic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanal?
The canonical SMILES for (2S)-2-acetamido-4-oxopentanoic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanal is CC(=O)C[C@H](NC(C)=O)C(=O)O.N[C@H](C=O)Cc1ccc(O)c(O)c1.
What is the InChIKey of (2S)-2-acetamido-4-oxopentanoic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanal?
The InChIKey is AHMPKCQPNGYSJK-KSTOEEEWSA-N. The full InChI is InChI=1S/C9H11NO3.C7H11NO4/c10-7(5-11)3-6-1-2-8(12)9(13)4-6;1-4(9)3-6(7(11)12)8-5(2)10/h1-2,4-5,7,12-13H,3,10H2;6H,3H2,1-2H3,(H,8,10)(H,11,12)/t7-;6-/m00/s1.
What are the key properties of (2S)-2-acetamido-4-oxopentanoic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanal?
(2S)-2-acetamido-4-oxopentanoic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanal has a molecular weight of 354.36 g/mol, XLogP of -0.28, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-4-oxopentanoic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanal is sourced from PubChem (CID 144798696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).