(2S)-2-(hexanoylamino)-3-hydroxybutanoic acid

C10H19NO4 — CID 88714343

IUPAC(2S)-2-(hexanoylamino)-3-hydroxybutanoic acid
SMILESCCCCCC(=O)N[C@H](C(=O)O)C(C)O
InChIInChI=1S/C10H19NO4/c1-3-4-5-6-8(13)11-9(7(2)12)10(14)15/h7,9,12H,3-6H2,1-2H3,(H,11,13)(H,14,15)/t7?,9-/m0/s1
InChIKeyQDTXOTAGWQLDHL-NETXQHHPSA-N
MW217.26 g/mol
LogP0.52
Rot. Bonds7

About (2S)-2-(hexanoylamino)-3-hydroxybutanoic acid

(2S)-2-(hexanoylamino)-3-hydroxybutanoic acid (PubChem CID 88714343) has the molecular formula C10H19NO4 and a molecular weight of 217.26 g/mol. Its IUPAC name is (2S)-2-(hexanoylamino)-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-(hexanoylamino)-3-hydroxybutanoic acid
PubChem CID88714343
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Name(2S)-2-(hexanoylamino)-3-hydroxybutanoic acid
SMILESCCCCCC(=O)N[C@H](C(=O)O)C(C)O
InChIInChI=1S/C10H19NO4/c1-3-4-5-6-8(13)11-9(7(2)12)10(14)15/h7,9,12H,3-6H2,1-2H3,(H,11,13)(H,14,15)/t7?,9-/m0/s1
InChIKeyQDTXOTAGWQLDHL-NETXQHHPSA-N
XLogP0.52
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-2-(icosanoylamino)butanoic acid
CID 18762052
3-hydroxy-2-(octadecanoylamino)butanoic acid
CID 5033246
(2S)-3-hydroxy-2-(tetradecanoylamino)butanoic acid
CID 90103155
CID 173193543
CID 173193543
2-[[2-(decanoylamino)-3-hydroxyheptanoyl]amino]-3-hydroxybutanoic acid
CID 141347292
(2S)-3-methyl-2-(tetracosanoylamino)butanoic acid
CID 171117118
2-(hexadecanoylamino)-3-methylbutanoic acid
CID 3687398
(2R)-3-methyl-2-(nonanoylamino)butanoic acid
CID 79010632
(2S,3S)-2-(henicosanoylamino)-3-methylpentanoic acid
CID 171116876
(2S,3S)-3-methyl-2-(pentadecanoylamino)pentanoic acid
CID 10196275
3-methyl-2-(tetradecanoylamino)pentanoic acid
CID 13002787
sodium;hydride;(2S)-3-methyl-2-(tetradecanoylamino)butanoic acid
CID 174755034

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(hexanoylamino)-3-hydroxybutanoic acid?
The IUPAC name of (2S)-2-(hexanoylamino)-3-hydroxybutanoic acid (CID 88714343) is (2S)-2-(hexanoylamino)-3-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-(hexanoylamino)-3-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-(hexanoylamino)-3-hydroxybutanoic acid is CCCCCC(=O)N[C@H](C(=O)O)C(C)O.
What is the InChIKey of (2S)-2-(hexanoylamino)-3-hydroxybutanoic acid?
The InChIKey is QDTXOTAGWQLDHL-NETXQHHPSA-N. The full InChI is InChI=1S/C10H19NO4/c1-3-4-5-6-8(13)11-9(7(2)12)10(14)15/h7,9,12H,3-6H2,1-2H3,(H,11,13)(H,14,15)/t7?,9-/m0/s1.
What are the key properties of (2S)-2-(hexanoylamino)-3-hydroxybutanoic acid?
(2S)-2-(hexanoylamino)-3-hydroxybutanoic acid has a molecular weight of 217.26 g/mol, XLogP of 0.52, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(hexanoylamino)-3-hydroxybutanoic acid is sourced from PubChem (CID 88714343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).