(2S,3S,4R,5S)-6-[[(3R)-3-amino-4-oxobutanoyl]amino]-2,3,4,5-tetrahydroxyhexanoic acid

C10H18N2O8 — CID 134489592

IUPAC(2S,3S,4R,5S)-6-[[(3R)-3-amino-4-oxobutanoyl]amino]-2,3,4,5-tetrahydroxyhexanoic acid
SMILESN[C@@H](C=O)CC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C10H18N2O8/c11-4(3-13)1-6(15)12-2-5(14)7(16)8(17)9(18)10(19)20/h3-5,7-9,14,16-18H,1-2,11H2,(H,12,15)(H,19,20)/t4-,5+,7-,8+,9+/m1/s1
InChIKeyWLJMYGALCNEPCK-YWDPQQRZSA-N
MW294.26 g/mol
LogP-4.45
Rot. Bonds9

About (2S,3S,4R,5S)-6-[[(3R)-3-amino-4-oxobutanoyl]amino]-2,3,4,5-tetrahydroxyhexanoic acid

(2S,3S,4R,5S)-6-[[(3R)-3-amino-4-oxobutanoyl]amino]-2,3,4,5-tetrahydroxyhexanoic acid (PubChem CID 134489592) has the molecular formula C10H18N2O8 and a molecular weight of 294.26 g/mol. Its IUPAC name is (2S,3S,4R,5S)-6-[[(3R)-3-amino-4-oxobutanoyl]amino]-2,3,4,5-tetrahydroxyhexanoic acid.

Molecular Properties

Compound Name(2S,3S,4R,5S)-6-[[(3R)-3-amino-4-oxobutanoyl]amino]-2,3,4,5-tetrahydroxyhexanoic acid
PubChem CID134489592
Molecular FormulaC10H18N2O8
Molecular Weight294.26 g/mol
Exact Mass294.11
IUPAC Name(2S,3S,4R,5S)-6-[[(3R)-3-amino-4-oxobutanoyl]amino]-2,3,4,5-tetrahydroxyhexanoic acid
SMILESN[C@@H](C=O)CC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C10H18N2O8/c11-4(3-13)1-6(15)12-2-5(14)7(16)8(17)9(18)10(19)20/h3-5,7-9,14,16-18H,1-2,11H2,(H,12,15)(H,19,20)/t4-,5+,7-,8+,9+/m1/s1
InChIKeyWLJMYGALCNEPCK-YWDPQQRZSA-N
XLogP-4.45
TPSA190.41 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.26
LogP ≤ 5-4.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,3S,4R,5S)-6-[[(3R)-3-amino-4-oxobutanoyl]amino]-2,3,4,5-tetrahydroxyhexanoic acid 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,3S,4R,5S)-6-[[(3S)-3-amino-4-oxobutanoyl]amino]-2,3,4,5-tetrahydroxyhexanoic acid;(2S,3S,4R,5S)-6-[[(3R)-3-amino-4-oxobutanoyl]amino]-2,3,4,5-tetrahydroxyhexanoic acid;6-[(3-amino-4-oxobutanoyl)amino]-2,3,4,5-tetrahydroxyhexanoic acid;(2R,3R,4S)-5-[[(3S)-3-amino-4-oxobutanoyl]amino]-2,3,4-trihydroxypentanoic acid;(2S,3R,4S)-5-[[(3S)-3-amino-4-oxobutanoyl]amino]-2,3,4-trihydroxypentanoic acid;5-[(3-amino-4-oxobutanoyl)amino]-2,3,4-trihydroxypentanoic acid;(3R)-3-amino-4-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanamide;2-[4-[(2S)-2-amino-3-oxopropyl]triazol-1-yl]ethyl hydrogen sulfate
CID 162082400
2-amino-4-oxo-4-[[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyheptyl]amino]butanoic acid
CID 157157013
(3S)-3-amino-N-methyl-4-oxobutanamide
CID 57098200
(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 87378540
(Z)-but-2-enedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 155146644
(2S,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanedioic acid
CID 6857454
(2R,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
CID 6857450
bis((2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 158898171
(3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 11479470
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(113C)hexanoic acid
CID 165412478
hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanoic acid
CID 174726112
(4R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 134944021

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S)-6-[[(3R)-3-amino-4-oxobutanoyl]amino]-2,3,4,5-tetrahydroxyhexanoic acid?
The IUPAC name of (2S,3S,4R,5S)-6-[[(3R)-3-amino-4-oxobutanoyl]amino]-2,3,4,5-tetrahydroxyhexanoic acid (CID 134489592) is (2S,3S,4R,5S)-6-[[(3R)-3-amino-4-oxobutanoyl]amino]-2,3,4,5-tetrahydroxyhexanoic acid.
What is the SMILES notation for (2S,3S,4R,5S)-6-[[(3R)-3-amino-4-oxobutanoyl]amino]-2,3,4,5-tetrahydroxyhexanoic acid?
The canonical SMILES for (2S,3S,4R,5S)-6-[[(3R)-3-amino-4-oxobutanoyl]amino]-2,3,4,5-tetrahydroxyhexanoic acid is N[C@@H](C=O)CC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O.
What is the InChIKey of (2S,3S,4R,5S)-6-[[(3R)-3-amino-4-oxobutanoyl]amino]-2,3,4,5-tetrahydroxyhexanoic acid?
The InChIKey is WLJMYGALCNEPCK-YWDPQQRZSA-N. The full InChI is InChI=1S/C10H18N2O8/c11-4(3-13)1-6(15)12-2-5(14)7(16)8(17)9(18)10(19)20/h3-5,7-9,14,16-18H,1-2,11H2,(H,12,15)(H,19,20)/t4-,5+,7-,8+,9+/m1/s1.
What are the key properties of (2S,3S,4R,5S)-6-[[(3R)-3-amino-4-oxobutanoyl]amino]-2,3,4,5-tetrahydroxyhexanoic acid?
(2S,3S,4R,5S)-6-[[(3R)-3-amino-4-oxobutanoyl]amino]-2,3,4,5-tetrahydroxyhexanoic acid has a molecular weight of 294.26 g/mol, XLogP of -4.45, 9 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S)-6-[[(3R)-3-amino-4-oxobutanoyl]amino]-2,3,4,5-tetrahydroxyhexanoic acid is sourced from PubChem (CID 134489592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).