(3S,5S)-2,5-diamino-3-formyl-4-oxohexanoic acid

C7H12N2O4 — CID 87872879

IUPAC(3S,5S)-2,5-diamino-3-formyl-4-oxohexanoic acid
SMILESC[C@H](N)C(=O)[C@H](C=O)C(N)C(=O)O
InChIInChI=1S/C7H12N2O4/c1-3(8)6(11)4(2-10)5(9)7(12)13/h2-5H,8-9H2,1H3,(H,12,13)/t3-,4+,5?/m0/s1
InChIKeyVQZTZSRSVAXOJX-PYHARJCCSA-N
MW188.18 g/mol
LogP-1.87
Rot. Bonds5

About (3S,5S)-2,5-diamino-3-formyl-4-oxohexanoic acid

(3S,5S)-2,5-diamino-3-formyl-4-oxohexanoic acid (PubChem CID 87872879) has the molecular formula C7H12N2O4 and a molecular weight of 188.18 g/mol. Its IUPAC name is (3S,5S)-2,5-diamino-3-formyl-4-oxohexanoic acid.

Molecular Properties

Compound Name(3S,5S)-2,5-diamino-3-formyl-4-oxohexanoic acid
PubChem CID87872879
Molecular FormulaC7H12N2O4
Molecular Weight188.18 g/mol
Exact Mass188.08
IUPAC Name(3S,5S)-2,5-diamino-3-formyl-4-oxohexanoic acid
SMILESC[C@H](N)C(=O)[C@H](C=O)C(N)C(=O)O
InChIInChI=1S/C7H12N2O4/c1-3(8)6(11)4(2-10)5(9)7(12)13/h2-5H,8-9H2,1H3,(H,12,13)/t3-,4+,5?/m0/s1
InChIKeyVQZTZSRSVAXOJX-PYHARJCCSA-N
XLogP-1.87
TPSA123.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-1.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,5S)-2,5-diamino-3-formyl-4-oxohexanoic 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)-2-amino-3-methylbutanoic acid;formic acid
CID 160949818
acetic acid;(2S)-2-aminopropanoic acid
CID 87112640
acetic acid;(2S)-2-aminopropanoic acid
CID 87950802
(2S)-2-aminopropanoic acid
CID 18446182
(2S)-2-aminopropanoic acid
CID 5950
(2R)-2-aminopropanoic acid
CID 18611140
acetic acid;2-aminopropanoic acid;azane
CID 175391326
(2R)-2-(15N)azanyl-3-methylbutanoic acid
CID 10558606
CID 86589108
CID 86589108
(2R)-2-aminopropanoic acid;phosphane
CID 157319334
tris(2-aminopropanoic acid);cobalt
CID 50909705
(2S)-2-aminopropanoic acid;polane
CID 173022618

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-2,5-diamino-3-formyl-4-oxohexanoic acid?
The IUPAC name of (3S,5S)-2,5-diamino-3-formyl-4-oxohexanoic acid (CID 87872879) is (3S,5S)-2,5-diamino-3-formyl-4-oxohexanoic acid.
What is the SMILES notation for (3S,5S)-2,5-diamino-3-formyl-4-oxohexanoic acid?
The canonical SMILES for (3S,5S)-2,5-diamino-3-formyl-4-oxohexanoic acid is C[C@H](N)C(=O)[C@H](C=O)C(N)C(=O)O.
What is the InChIKey of (3S,5S)-2,5-diamino-3-formyl-4-oxohexanoic acid?
The InChIKey is VQZTZSRSVAXOJX-PYHARJCCSA-N. The full InChI is InChI=1S/C7H12N2O4/c1-3(8)6(11)4(2-10)5(9)7(12)13/h2-5H,8-9H2,1H3,(H,12,13)/t3-,4+,5?/m0/s1.
What are the key properties of (3S,5S)-2,5-diamino-3-formyl-4-oxohexanoic acid?
(3S,5S)-2,5-diamino-3-formyl-4-oxohexanoic acid has a molecular weight of 188.18 g/mol, XLogP of -1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-2,5-diamino-3-formyl-4-oxohexanoic acid is sourced from PubChem (CID 87872879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).