(2S)-2-amino-3-[3-(6-chlorohexanoylamino)phenyl]propanoic acid

C15H21ClN2O3 — CID 155319755

IUPAC(2S)-2-amino-3-[3-(6-chlorohexanoylamino)phenyl]propanoic acid
SMILESN[C@@H](Cc1cccc(NC(=O)CCCCCCl)c1)C(=O)O
InChIInChI=1S/C15H21ClN2O3/c16-8-3-1-2-7-14(19)18-12-6-4-5-11(9-12)10-13(17)15(20)21/h4-6,9,13H,1-3,7-8,10,17H2,(H,18,19)(H,20,21)/t13-/m0/s1
InChIKeyQONIMMVOMILAFK-ZDUSSCGKSA-N
MW312.80 g/mol
LogP2.38
Rot. Bonds9

About (2S)-2-amino-3-[3-(6-chlorohexanoylamino)phenyl]propanoic acid

(2S)-2-amino-3-[3-(6-chlorohexanoylamino)phenyl]propanoic acid (PubChem CID 155319755) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is (2S)-2-amino-3-[3-(6-chlorohexanoylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3-(6-chlorohexanoylamino)phenyl]propanoic acid
PubChem CID155319755
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name(2S)-2-amino-3-[3-(6-chlorohexanoylamino)phenyl]propanoic acid
SMILESN[C@@H](Cc1cccc(NC(=O)CCCCCCl)c1)C(=O)O
InChIInChI=1S/C15H21ClN2O3/c16-8-3-1-2-7-14(19)18-12-6-4-5-11(9-12)10-13(17)15(20)21/h4-6,9,13H,1-3,7-8,10,17H2,(H,18,19)(H,20,21)/t13-/m0/s1
InChIKeyQONIMMVOMILAFK-ZDUSSCGKSA-N
XLogP2.38
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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N-[3-(butanoylamino)phenyl]-4-chlorobutanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3-(6-chlorohexanoylamino)phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[3-(6-chlorohexanoylamino)phenyl]propanoic acid (CID 155319755) is (2S)-2-amino-3-[3-(6-chlorohexanoylamino)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3-(6-chlorohexanoylamino)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3-(6-chlorohexanoylamino)phenyl]propanoic acid is N[C@@H](Cc1cccc(NC(=O)CCCCCCl)c1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[3-(6-chlorohexanoylamino)phenyl]propanoic acid?
The InChIKey is QONIMMVOMILAFK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c16-8-3-1-2-7-14(19)18-12-6-4-5-11(9-12)10-13(17)15(20)21/h4-6,9,13H,1-3,7-8,10,17H2,(H,18,19)(H,20,21)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3-(6-chlorohexanoylamino)phenyl]propanoic acid?
(2S)-2-amino-3-[3-(6-chlorohexanoylamino)phenyl]propanoic acid has a molecular weight of 312.80 g/mol, XLogP of 2.38, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3-(6-chlorohexanoylamino)phenyl]propanoic acid is sourced from PubChem (CID 155319755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).