6-[4-[(2S)-2-amino-2-carboxyethyl]phenyl]hexanoic acid

C15H21NO4 — CID 122466735

IUPAC6-[4-[(2S)-2-amino-2-carboxyethyl]phenyl]hexanoic acid
SMILESN[C@@H](Cc1ccc(CCCCCC(=O)O)cc1)C(=O)O
InChIInChI=1S/C15H21NO4/c16-13(15(19)20)10-12-8-6-11(7-9-12)4-2-1-3-5-14(17)18/h6-9,13H,1-5,10,16H2,(H,17,18)(H,19,20)/t13-/m0/s1
InChIKeyYRUOYDNAVNPEPZ-ZDUSSCGKSA-N
MW279.34 g/mol
LogP1.83
Rot. Bonds9

About 6-[4-[(2S)-2-amino-2-carboxyethyl]phenyl]hexanoic acid

6-[4-[(2S)-2-amino-2-carboxyethyl]phenyl]hexanoic acid (PubChem CID 122466735) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 6-[4-[(2S)-2-amino-2-carboxyethyl]phenyl]hexanoic acid.

Molecular Properties

Compound Name6-[4-[(2S)-2-amino-2-carboxyethyl]phenyl]hexanoic acid
PubChem CID122466735
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name6-[4-[(2S)-2-amino-2-carboxyethyl]phenyl]hexanoic acid
SMILESN[C@@H](Cc1ccc(CCCCCC(=O)O)cc1)C(=O)O
InChIInChI=1S/C15H21NO4/c16-13(15(19)20)10-12-8-6-11(7-9-12)4-2-1-3-5-14(17)18/h6-9,13H,1-5,10,16H2,(H,17,18)(H,19,20)/t13-/m0/s1
InChIKeyYRUOYDNAVNPEPZ-ZDUSSCGKSA-N
XLogP1.83
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.83
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

(2S)-2-amino-3-phenylpropanoic acid;hexanedioic acid
CID 90108351
2-amino-3-(4-heptylphenyl)propanoic acid
CID 170879327
(2S)-2-amino-3-phenylpropanoic acid;decanoic acid
CID 121267394
(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
CID 66967878
2-amino-3-[4-(3-oxobutyl)phenyl]propanoic acid
CID 59658427
2-amino-3-[4-(2-hydroxyethyl)phenyl]propanoic acid
CID 77218984
(2S)-2-amino-3-[4-(2-hydroxyethyl)phenyl]propanoic acid
CID 67057392
2-amino-3-[4-(4-hydroxy-5-oxohexyl)phenyl]propanoic acid
CID 166744676
15-phenylpentadecanoic acid
CID 2737151
2-amino-3-[4-(carboxymethyl)phenyl]propanoic acid;hydrochloride
CID 73014170
10-(4-methylphenyl)decanoic acid
CID 54262490
6-(4-fluorophenyl)hexanoic acid
CID 14739735

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2S)-2-amino-2-carboxyethyl]phenyl]hexanoic acid?
The IUPAC name of 6-[4-[(2S)-2-amino-2-carboxyethyl]phenyl]hexanoic acid (CID 122466735) is 6-[4-[(2S)-2-amino-2-carboxyethyl]phenyl]hexanoic acid.
What is the SMILES notation for 6-[4-[(2S)-2-amino-2-carboxyethyl]phenyl]hexanoic acid?
The canonical SMILES for 6-[4-[(2S)-2-amino-2-carboxyethyl]phenyl]hexanoic acid is N[C@@H](Cc1ccc(CCCCCC(=O)O)cc1)C(=O)O.
What is the InChIKey of 6-[4-[(2S)-2-amino-2-carboxyethyl]phenyl]hexanoic acid?
The InChIKey is YRUOYDNAVNPEPZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21NO4/c16-13(15(19)20)10-12-8-6-11(7-9-12)4-2-1-3-5-14(17)18/h6-9,13H,1-5,10,16H2,(H,17,18)(H,19,20)/t13-/m0/s1.
What are the key properties of 6-[4-[(2S)-2-amino-2-carboxyethyl]phenyl]hexanoic acid?
6-[4-[(2S)-2-amino-2-carboxyethyl]phenyl]hexanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.83, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2S)-2-amino-2-carboxyethyl]phenyl]hexanoic acid is sourced from PubChem (CID 122466735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).