(2S,4R,5S)-2-amino-4,5-dihydroxy-6-oxoheptanoic acid

C7H13NO5 — CID 25137912

IUPAC(2S,4R,5S)-2-amino-4,5-dihydroxy-6-oxoheptanoic acid
SMILESCC(=O)[C@@H](O)[C@H](O)C[C@H](N)C(=O)O
InChIInChI=1S/C7H13NO5/c1-3(9)6(11)5(10)2-4(8)7(12)13/h4-6,10-11H,2,8H2,1H3,(H,12,13)/t4-,5+,6+/m0/s1
InChIKeyIFMHGOADXGYWMO-KVQBGUIXSA-N
MW191.18 g/mol
LogP-1.90
Rot. Bonds5

About (2S,4R,5S)-2-amino-4,5-dihydroxy-6-oxoheptanoic acid

(2S,4R,5S)-2-amino-4,5-dihydroxy-6-oxoheptanoic acid (PubChem CID 25137912) has the molecular formula C7H13NO5 and a molecular weight of 191.18 g/mol. Its IUPAC name is (2S,4R,5S)-2-amino-4,5-dihydroxy-6-oxoheptanoic acid.

Molecular Properties

Compound Name(2S,4R,5S)-2-amino-4,5-dihydroxy-6-oxoheptanoic acid
PubChem CID25137912
Molecular FormulaC7H13NO5
Molecular Weight191.18 g/mol
Exact Mass191.08
IUPAC Name(2S,4R,5S)-2-amino-4,5-dihydroxy-6-oxoheptanoic acid
SMILESCC(=O)[C@@H](O)[C@H](O)C[C@H](N)C(=O)O
InChIInChI=1S/C7H13NO5/c1-3(9)6(11)5(10)2-4(8)7(12)13/h4-6,10-11H,2,8H2,1H3,(H,12,13)/t4-,5+,6+/m0/s1
InChIKeyIFMHGOADXGYWMO-KVQBGUIXSA-N
XLogP-1.90
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.18
LogP ≤ 5-1.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-2-amino-4,5-dihydroxy-6-oxoheptanoic acid?
The IUPAC name of (2S,4R,5S)-2-amino-4,5-dihydroxy-6-oxoheptanoic acid (CID 25137912) is (2S,4R,5S)-2-amino-4,5-dihydroxy-6-oxoheptanoic acid.
What is the SMILES notation for (2S,4R,5S)-2-amino-4,5-dihydroxy-6-oxoheptanoic acid?
The canonical SMILES for (2S,4R,5S)-2-amino-4,5-dihydroxy-6-oxoheptanoic acid is CC(=O)[C@@H](O)[C@H](O)C[C@H](N)C(=O)O.
What is the InChIKey of (2S,4R,5S)-2-amino-4,5-dihydroxy-6-oxoheptanoic acid?
The InChIKey is IFMHGOADXGYWMO-KVQBGUIXSA-N. The full InChI is InChI=1S/C7H13NO5/c1-3(9)6(11)5(10)2-4(8)7(12)13/h4-6,10-11H,2,8H2,1H3,(H,12,13)/t4-,5+,6+/m0/s1.
What are the key properties of (2S,4R,5S)-2-amino-4,5-dihydroxy-6-oxoheptanoic acid?
(2S,4R,5S)-2-amino-4,5-dihydroxy-6-oxoheptanoic acid has a molecular weight of 191.18 g/mol, XLogP of -1.90, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S)-2-amino-4,5-dihydroxy-6-oxoheptanoic acid is sourced from PubChem (CID 25137912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).