4-[[(1S)-1-amino-1-carboxy-2-cyclohexylethyl]amino]butanoic acid

C13H24N2O4 — CID 20707881

IUPAC4-[[(1S)-1-amino-1-carboxy-2-cyclohexylethyl]amino]butanoic acid
SMILESN[C@@](CC1CCCCC1)(NCCCC(=O)O)C(=O)O
InChIInChI=1S/C13H24N2O4/c14-13(12(18)19,15-8-4-7-11(16)17)9-10-5-2-1-3-6-10/h10,15H,1-9,14H2,(H,16,17)(H,18,19)/t13-/m0/s1
InChIKeyNZVBLUJBRKXJMA-ZDUSSCGKSA-N
MW272.34 g/mol
LogP1.15
Rot. Bonds8

About 4-[[(1S)-1-amino-1-carboxy-2-cyclohexylethyl]amino]butanoic acid

4-[[(1S)-1-amino-1-carboxy-2-cyclohexylethyl]amino]butanoic acid (PubChem CID 20707881) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 4-[[(1S)-1-amino-1-carboxy-2-cyclohexylethyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(1S)-1-amino-1-carboxy-2-cyclohexylethyl]amino]butanoic acid
PubChem CID20707881
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name4-[[(1S)-1-amino-1-carboxy-2-cyclohexylethyl]amino]butanoic acid
SMILESN[C@@](CC1CCCCC1)(NCCCC(=O)O)C(=O)O
InChIInChI=1S/C13H24N2O4/c14-13(12(18)19,15-8-4-7-11(16)17)9-10-5-2-1-3-6-10/h10,15H,1-9,14H2,(H,16,17)(H,18,19)/t13-/m0/s1
InChIKeyNZVBLUJBRKXJMA-ZDUSSCGKSA-N
XLogP1.15
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.15
H-Bond Donors ≤ 54
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-amino-1-carboxy-2-cyclohexylethyl]amino]butanoic acid?
The IUPAC name of 4-[[(1S)-1-amino-1-carboxy-2-cyclohexylethyl]amino]butanoic acid (CID 20707881) is 4-[[(1S)-1-amino-1-carboxy-2-cyclohexylethyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(1S)-1-amino-1-carboxy-2-cyclohexylethyl]amino]butanoic acid?
The canonical SMILES for 4-[[(1S)-1-amino-1-carboxy-2-cyclohexylethyl]amino]butanoic acid is N[C@@](CC1CCCCC1)(NCCCC(=O)O)C(=O)O.
What is the InChIKey of 4-[[(1S)-1-amino-1-carboxy-2-cyclohexylethyl]amino]butanoic acid?
The InChIKey is NZVBLUJBRKXJMA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H24N2O4/c14-13(12(18)19,15-8-4-7-11(16)17)9-10-5-2-1-3-6-10/h10,15H,1-9,14H2,(H,16,17)(H,18,19)/t13-/m0/s1.
What are the key properties of 4-[[(1S)-1-amino-1-carboxy-2-cyclohexylethyl]amino]butanoic acid?
4-[[(1S)-1-amino-1-carboxy-2-cyclohexylethyl]amino]butanoic acid has a molecular weight of 272.34 g/mol, XLogP of 1.15, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-amino-1-carboxy-2-cyclohexylethyl]amino]butanoic acid is sourced from PubChem (CID 20707881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).