(3S,5S)-5-amino-3-carbamoyl-4-oxohexanoic acid

C7H12N2O4 — CID 87872875

IUPAC(3S,5S)-5-amino-3-carbamoyl-4-oxohexanoic acid
SMILESC[C@H](N)C(=O)[C@H](CC(=O)O)C(N)=O
InChIInChI=1S/C7H12N2O4/c1-3(8)6(12)4(7(9)13)2-5(10)11/h3-4H,2,8H2,1H3,(H2,9,13)(H,10,11)/t3-,4-/m0/s1
InChIKeyVXSQMDALFCYDHO-IMJSIDKUSA-N
MW188.18 g/mol
LogP-1.52
Rot. Bonds5

About (3S,5S)-5-amino-3-carbamoyl-4-oxohexanoic acid

(3S,5S)-5-amino-3-carbamoyl-4-oxohexanoic acid (PubChem CID 87872875) has the molecular formula C7H12N2O4 and a molecular weight of 188.18 g/mol. Its IUPAC name is (3S,5S)-5-amino-3-carbamoyl-4-oxohexanoic acid.

Molecular Properties

Compound Name(3S,5S)-5-amino-3-carbamoyl-4-oxohexanoic acid
PubChem CID87872875
Molecular FormulaC7H12N2O4
Molecular Weight188.18 g/mol
Exact Mass188.08
IUPAC Name(3S,5S)-5-amino-3-carbamoyl-4-oxohexanoic acid
SMILESC[C@H](N)C(=O)[C@H](CC(=O)O)C(N)=O
InChIInChI=1S/C7H12N2O4/c1-3(8)6(12)4(7(9)13)2-5(10)11/h3-4H,2,8H2,1H3,(H2,9,13)(H,10,11)/t3-,4-/m0/s1
InChIKeyVXSQMDALFCYDHO-IMJSIDKUSA-N
XLogP-1.52
TPSA123.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-1.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-amino-3-carbamoyl-4-oxohexanoic acid?
The IUPAC name of (3S,5S)-5-amino-3-carbamoyl-4-oxohexanoic acid (CID 87872875) is (3S,5S)-5-amino-3-carbamoyl-4-oxohexanoic acid.
What is the SMILES notation for (3S,5S)-5-amino-3-carbamoyl-4-oxohexanoic acid?
The canonical SMILES for (3S,5S)-5-amino-3-carbamoyl-4-oxohexanoic acid is C[C@H](N)C(=O)[C@H](CC(=O)O)C(N)=O.
What is the InChIKey of (3S,5S)-5-amino-3-carbamoyl-4-oxohexanoic acid?
The InChIKey is VXSQMDALFCYDHO-IMJSIDKUSA-N. The full InChI is InChI=1S/C7H12N2O4/c1-3(8)6(12)4(7(9)13)2-5(10)11/h3-4H,2,8H2,1H3,(H2,9,13)(H,10,11)/t3-,4-/m0/s1.
What are the key properties of (3S,5S)-5-amino-3-carbamoyl-4-oxohexanoic acid?
(3S,5S)-5-amino-3-carbamoyl-4-oxohexanoic acid has a molecular weight of 188.18 g/mol, XLogP of -1.52, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-amino-3-carbamoyl-4-oxohexanoic acid is sourced from PubChem (CID 87872875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).