(3S,4R)-N,3,4,5-tetrahydroxy-2-oxopentanamide

C5H9NO6 — CID 54377470

IUPAC(3S,4R)-N,3,4,5-tetrahydroxy-2-oxopentanamide
SMILESO=C(NO)C(=O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C5H9NO6/c7-1-2(8)3(9)4(10)5(11)6-12/h2-3,7-9,12H,1H2,(H,6,11)/t2-,3+/m1/s1
InChIKeyANRAFCPDLDRTDZ-GBXIJSLDSA-N
MW179.13 g/mol
LogP-3.22
Rot. Bonds4

About (3S,4R)-N,3,4,5-tetrahydroxy-2-oxopentanamide

(3S,4R)-N,3,4,5-tetrahydroxy-2-oxopentanamide (PubChem CID 54377470) has the molecular formula C5H9NO6 and a molecular weight of 179.13 g/mol. Its IUPAC name is (3S,4R)-N,3,4,5-tetrahydroxy-2-oxopentanamide.

Molecular Properties

Compound Name(3S,4R)-N,3,4,5-tetrahydroxy-2-oxopentanamide
PubChem CID54377470
Molecular FormulaC5H9NO6
Molecular Weight179.13 g/mol
Exact Mass179.04
IUPAC Name(3S,4R)-N,3,4,5-tetrahydroxy-2-oxopentanamide
SMILESO=C(NO)C(=O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C5H9NO6/c7-1-2(8)3(9)4(10)5(11)6-12/h2-3,7-9,12H,1H2,(H,6,11)/t2-,3+/m1/s1
InChIKeyANRAFCPDLDRTDZ-GBXIJSLDSA-N
XLogP-3.22
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.13
LogP ≤ 5-3.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-3,4,5-trihydroxy-2-oxopentanoic acid
CID 123252799
(4R)-4,5,6-trihydroxy-2,3-dioxohexanoic acid
CID 56991692
(E)-5,6,7-trihydroxy-3-methylhept-2-en-4-one
CID 142665515
(3S,4R,5R)-N-formyl-3,4,5,6-tetrahydroxy-2-oxohexanamide
CID 57016489
(2S,4R,5R)-2,4,5,6-tetrahydroxy-1-(hydroxyamino)hexan-3-one
CID 54075465
(3R,4R)-1,3,4,5-tetrahydroxy(113C)pentan-2-one
CID 90469716
(2R,3S)-2,3,4-trihydroxybutanoate
CID 162224671
(3S,4R)-1,3,4,5-tetrahydroxy(113C)pentan-2-one
CID 118855885
(2R,3S)-2,3,4-trihydroxybutanoic acid;hydrochloride
CID 162317109
phosphane;1,3,4,5-tetrahydroxypentan-2-one
CID 170344505
(3S,4R)-3,4,5-trihydroxy-1-methoxypentan-2-one
CID 90002690
(2S,4R,5S)-1-fluoro-1,2,4,5,6-pentahydroxyhexan-3-one
CID 54303435

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N,3,4,5-tetrahydroxy-2-oxopentanamide?
The IUPAC name of (3S,4R)-N,3,4,5-tetrahydroxy-2-oxopentanamide (CID 54377470) is (3S,4R)-N,3,4,5-tetrahydroxy-2-oxopentanamide.
What is the SMILES notation for (3S,4R)-N,3,4,5-tetrahydroxy-2-oxopentanamide?
The canonical SMILES for (3S,4R)-N,3,4,5-tetrahydroxy-2-oxopentanamide is O=C(NO)C(=O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of (3S,4R)-N,3,4,5-tetrahydroxy-2-oxopentanamide?
The InChIKey is ANRAFCPDLDRTDZ-GBXIJSLDSA-N. The full InChI is InChI=1S/C5H9NO6/c7-1-2(8)3(9)4(10)5(11)6-12/h2-3,7-9,12H,1H2,(H,6,11)/t2-,3+/m1/s1.
What are the key properties of (3S,4R)-N,3,4,5-tetrahydroxy-2-oxopentanamide?
(3S,4R)-N,3,4,5-tetrahydroxy-2-oxopentanamide has a molecular weight of 179.13 g/mol, XLogP of -3.22, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N,3,4,5-tetrahydroxy-2-oxopentanamide is sourced from PubChem (CID 54377470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).