(2S)-6-amino-2-[[2-(2-chlorophenyl)acetyl]amino]hexanoic acid

C14H19ClN2O3 — CID 54499444

IUPAC(2S)-6-amino-2-[[2-(2-chlorophenyl)acetyl]amino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)Cc1ccccc1Cl)C(=O)O
InChIInChI=1S/C14H19ClN2O3/c15-11-6-2-1-5-10(11)9-13(18)17-12(14(19)20)7-3-4-8-16/h1-2,5-6,12H,3-4,7-9,16H2,(H,17,18)(H,19,20)/t12-/m0/s1
InChIKeyYBKDNUZQUUAOPA-LBPRGKRZSA-N
MW298.77 g/mol
LogP1.58
Rot. Bonds8

About (2S)-6-amino-2-[[2-(2-chlorophenyl)acetyl]amino]hexanoic acid

(2S)-6-amino-2-[[2-(2-chlorophenyl)acetyl]amino]hexanoic acid (PubChem CID 54499444) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is (2S)-6-amino-2-[[2-(2-chlorophenyl)acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[2-(2-chlorophenyl)acetyl]amino]hexanoic acid
PubChem CID54499444
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name(2S)-6-amino-2-[[2-(2-chlorophenyl)acetyl]amino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)Cc1ccccc1Cl)C(=O)O
InChIInChI=1S/C14H19ClN2O3/c15-11-6-2-1-5-10(11)9-13(18)17-12(14(19)20)7-3-4-8-16/h1-2,5-6,12H,3-4,7-9,16H2,(H,17,18)(H,19,20)/t12-/m0/s1
InChIKeyYBKDNUZQUUAOPA-LBPRGKRZSA-N
XLogP1.58
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 51.58
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

Phenylacetylglutamine
CID 92258
N-Acetyl-L-phenylalanine
CID 74839
Afalanine
CID 2000
Leu-phe
CID 6992310
Val-Phe
CID 6993120
L-Phenylalanyl-L-leucine
CID 76808
N-oleoyl phenylalanine
CID 52922059
Phenylacetyl-L-phenylalanine
CID 47579
L-alanyl-L-phenylalanine
CID 96814
N-(2-Phenylacetyl)alanine
CID 564251
Leucylphenylalanine
CID 259325
Glycyl-L-phenylalanine
CID 92953

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[2-(2-chlorophenyl)acetyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[2-(2-chlorophenyl)acetyl]amino]hexanoic acid (CID 54499444) is (2S)-6-amino-2-[[2-(2-chlorophenyl)acetyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[2-(2-chlorophenyl)acetyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[2-(2-chlorophenyl)acetyl]amino]hexanoic acid is NCCCC[C@H](NC(=O)Cc1ccccc1Cl)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[2-(2-chlorophenyl)acetyl]amino]hexanoic acid?
The InChIKey is YBKDNUZQUUAOPA-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c15-11-6-2-1-5-10(11)9-13(18)17-12(14(19)20)7-3-4-8-16/h1-2,5-6,12H,3-4,7-9,16H2,(H,17,18)(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[2-(2-chlorophenyl)acetyl]amino]hexanoic acid?
(2S)-6-amino-2-[[2-(2-chlorophenyl)acetyl]amino]hexanoic acid has a molecular weight of 298.77 g/mol, XLogP of 1.58, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[2-(2-chlorophenyl)acetyl]amino]hexanoic acid is sourced from PubChem (CID 54499444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).