(2S)-6-amino-2-(3-oxobutanoylamino)hexanoic acid

C10H18N2O4 — CID 166492381

IUPAC(2S)-6-amino-2-(3-oxobutanoylamino)hexanoic acid
SMILESCC(=O)CC(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C10H18N2O4/c1-7(13)6-9(14)12-8(10(15)16)4-2-3-5-11/h8H,2-6,11H2,1H3,(H,12,14)(H,15,16)/t8-/m0/s1
InChIKeyBDNAKOOLGYPMLK-QMMMGPOBSA-N
MW230.26 g/mol
LogP-0.34
Rot. Bonds8

About (2S)-6-amino-2-(3-oxobutanoylamino)hexanoic acid

(2S)-6-amino-2-(3-oxobutanoylamino)hexanoic acid (PubChem CID 166492381) has the molecular formula C10H18N2O4 and a molecular weight of 230.26 g/mol. Its IUPAC name is (2S)-6-amino-2-(3-oxobutanoylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-(3-oxobutanoylamino)hexanoic acid
PubChem CID166492381
Molecular FormulaC10H18N2O4
Molecular Weight230.26 g/mol
Exact Mass230.13
IUPAC Name(2S)-6-amino-2-(3-oxobutanoylamino)hexanoic acid
SMILESCC(=O)CC(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C10H18N2O4/c1-7(13)6-9(14)12-8(10(15)16)4-2-3-5-11/h8H,2-6,11H2,1H3,(H,12,14)(H,15,16)/t8-/m0/s1
InChIKeyBDNAKOOLGYPMLK-QMMMGPOBSA-N
XLogP-0.34
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-(3-oxobutanoylamino)hexanoic 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)-6-amino-2-[(2-aminoacetyl)amino]hexanoic acid
CID 3080576
2-acetamido-6-aminohexanoic acid;2-aminoacetic acid
CID 174935142
(2S)-2-(3-oxobutanoylamino)hexanoic acid
CID 119089590
(2R)-6-amino-2-(hydroxyamino)hexanoic acid
CID 87193141
6-amino-2-(6-aminohexanoylamino)hexanoic acid
CID 19028400
6-amino-2-(2-oxopropanoylamino)hexanoic acid
CID 87246065
(2S)-6-amino-2-(8-aminooctanoylamino)hexanoic acid
CID 118249963
(2S)-6-amino-2-[[(2S)-6-amino-2-methylhexanoyl]amino]hexanoic acid
CID 118056357
(2S)-4-hydroxy-2-(3-oxobutanoylamino)butanoic acid
CID 54118201
(2S)-6-amino-2-(heptadecanoylamino)hexanoic acid
CID 171116907
6-amino-2-(nonanoylamino)hexanoic acid
CID 22722100
(2S)-6-amino-2-(hydroxyamino)hexanoic acid;propanoic acid
CID 118384370

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-(3-oxobutanoylamino)hexanoic acid?
The IUPAC name of (2S)-6-amino-2-(3-oxobutanoylamino)hexanoic acid (CID 166492381) is (2S)-6-amino-2-(3-oxobutanoylamino)hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-(3-oxobutanoylamino)hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-(3-oxobutanoylamino)hexanoic acid is CC(=O)CC(=O)N[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-(3-oxobutanoylamino)hexanoic acid?
The InChIKey is BDNAKOOLGYPMLK-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H18N2O4/c1-7(13)6-9(14)12-8(10(15)16)4-2-3-5-11/h8H,2-6,11H2,1H3,(H,12,14)(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-6-amino-2-(3-oxobutanoylamino)hexanoic acid?
(2S)-6-amino-2-(3-oxobutanoylamino)hexanoic acid has a molecular weight of 230.26 g/mol, XLogP of -0.34, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-(3-oxobutanoylamino)hexanoic acid is sourced from PubChem (CID 166492381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).