(2S)-3-hexanoyloxy-2-(4-methylpentanoylamino)propanoic acid

C15H27NO5 — CID 168655036

IUPAC(2S)-3-hexanoyloxy-2-(4-methylpentanoylamino)propanoic acid
SMILESCCCCCC(=O)OC[C@H](NC(=O)CCC(C)C)C(=O)O
InChIInChI=1S/C15H27NO5/c1-4-5-6-7-14(18)21-10-12(15(19)20)16-13(17)9-8-11(2)3/h11-12H,4-10H2,1-3H3,(H,16,17)(H,19,20)/t12-/m0/s1
InChIKeyUFBZCNDAMLLZKJ-LBPRGKRZSA-N
MW301.38 g/mol
LogP2.12
Rot. Bonds11

About (2S)-3-hexanoyloxy-2-(4-methylpentanoylamino)propanoic acid

(2S)-3-hexanoyloxy-2-(4-methylpentanoylamino)propanoic acid (PubChem CID 168655036) has the molecular formula C15H27NO5 and a molecular weight of 301.38 g/mol. Its IUPAC name is (2S)-3-hexanoyloxy-2-(4-methylpentanoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-hexanoyloxy-2-(4-methylpentanoylamino)propanoic acid
PubChem CID168655036
Molecular FormulaC15H27NO5
Molecular Weight301.38 g/mol
Exact Mass301.19
IUPAC Name(2S)-3-hexanoyloxy-2-(4-methylpentanoylamino)propanoic acid
SMILESCCCCCC(=O)OC[C@H](NC(=O)CCC(C)C)C(=O)O
InChIInChI=1S/C15H27NO5/c1-4-5-6-7-14(18)21-10-12(15(19)20)16-13(17)9-8-11(2)3/h11-12H,4-10H2,1-3H3,(H,16,17)(H,19,20)/t12-/m0/s1
InChIKeyUFBZCNDAMLLZKJ-LBPRGKRZSA-N
XLogP2.12
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-hexanoyloxy-2-(4-methylpentanoylamino)propanoic acid?
The IUPAC name of (2S)-3-hexanoyloxy-2-(4-methylpentanoylamino)propanoic acid (CID 168655036) is (2S)-3-hexanoyloxy-2-(4-methylpentanoylamino)propanoic acid.
What is the SMILES notation for (2S)-3-hexanoyloxy-2-(4-methylpentanoylamino)propanoic acid?
The canonical SMILES for (2S)-3-hexanoyloxy-2-(4-methylpentanoylamino)propanoic acid is CCCCCC(=O)OC[C@H](NC(=O)CCC(C)C)C(=O)O.
What is the InChIKey of (2S)-3-hexanoyloxy-2-(4-methylpentanoylamino)propanoic acid?
The InChIKey is UFBZCNDAMLLZKJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H27NO5/c1-4-5-6-7-14(18)21-10-12(15(19)20)16-13(17)9-8-11(2)3/h11-12H,4-10H2,1-3H3,(H,16,17)(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-3-hexanoyloxy-2-(4-methylpentanoylamino)propanoic acid?
(2S)-3-hexanoyloxy-2-(4-methylpentanoylamino)propanoic acid has a molecular weight of 301.38 g/mol, XLogP of 2.12, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hexanoyloxy-2-(4-methylpentanoylamino)propanoic acid is sourced from PubChem (CID 168655036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).