(2S)-2-(hexanoylamino)-2-hydroxyacetate

C8H14NO4- — CID 135563672

IUPAC(2S)-2-(hexanoylamino)-2-hydroxyacetate
SMILESCCCCCC(=O)N[C@@H](O)C(=O)[O-]
InChIInChI=1S/C8H15NO4/c1-2-3-4-5-6(10)9-7(11)8(12)13/h7,11H,2-5H2,1H3,(H,9,10)(H,12,13)/p-1/t7-/m0/s1
InChIKeyAMQNWIBRZVRDHO-ZETCQYMHSA-M
MW188.20 g/mol
LogP-1.25
Rot. Bonds6

About (2S)-2-(hexanoylamino)-2-hydroxyacetate

(2S)-2-(hexanoylamino)-2-hydroxyacetate (PubChem CID 135563672) has the molecular formula C8H14NO4- and a molecular weight of 188.20 g/mol. Its IUPAC name is (2S)-2-(hexanoylamino)-2-hydroxyacetate.

Molecular Properties

Compound Name(2S)-2-(hexanoylamino)-2-hydroxyacetate
PubChem CID135563672
Molecular FormulaC8H14NO4-
Molecular Weight188.20 g/mol
Exact Mass188.09
IUPAC Name(2S)-2-(hexanoylamino)-2-hydroxyacetate
SMILESCCCCCC(=O)N[C@@H](O)C(=O)[O-]
InChIInChI=1S/C8H15NO4/c1-2-3-4-5-6(10)9-7(11)8(12)13/h7,11H,2-5H2,1H3,(H,9,10)(H,12,13)/p-1/t7-/m0/s1
InChIKeyAMQNWIBRZVRDHO-ZETCQYMHSA-M
XLogP-1.25
TPSA89.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.20
LogP ≤ 5-1.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S)-2-(hexanoylamino)-2-hydroxyacetate 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

2-hydroxy-2-(octanoylamino)acetic acid
CID 45122268
sodium (2S)-2-(heptadecanoylamino)propanoate
CID 141395192
N-(1-hydroxybutyl)decanamide
CID 87762139
lithium 2-(octadecanoylamino)-3-sulfanylpropanoate
CID 87246338
dipotassium;(2S)-2-(dodecanoylamino)butanedioate
CID 87121612
sodium (2R)-2-(dodecanoylamino)-3-sulfanylpropanoate
CID 71466595
lithium (2R)-2-(octadecanoylamino)-3-sulfanylpropanoate
CID 87246339
N-pentan-3-yldocosanamide
CID 123339332
5-hydroxy-2-(octadecanoylamino)-5-oxopentanoate
CID 20606586
N-[1-(octanoylamino)propyl]octanamide
CID 175099053
N-pentan-2-ylundecanamide
CID 173258559
N-(1,3-dihydroxypropyl)heptanamide
CID 130176524

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(hexanoylamino)-2-hydroxyacetate?
The IUPAC name of (2S)-2-(hexanoylamino)-2-hydroxyacetate (CID 135563672) is (2S)-2-(hexanoylamino)-2-hydroxyacetate.
What is the SMILES notation for (2S)-2-(hexanoylamino)-2-hydroxyacetate?
The canonical SMILES for (2S)-2-(hexanoylamino)-2-hydroxyacetate is CCCCCC(=O)N[C@@H](O)C(=O)[O-].
What is the InChIKey of (2S)-2-(hexanoylamino)-2-hydroxyacetate?
The InChIKey is AMQNWIBRZVRDHO-ZETCQYMHSA-M. The full InChI is InChI=1S/C8H15NO4/c1-2-3-4-5-6(10)9-7(11)8(12)13/h7,11H,2-5H2,1H3,(H,9,10)(H,12,13)/p-1/t7-/m0/s1.
What are the key properties of (2S)-2-(hexanoylamino)-2-hydroxyacetate?
(2S)-2-(hexanoylamino)-2-hydroxyacetate has a molecular weight of 188.20 g/mol, XLogP of -1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(hexanoylamino)-2-hydroxyacetate is sourced from PubChem (CID 135563672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).