(2S)-2,6-diamino-6-[(4-chlorophenyl)methoxy]hexanoic acid

C13H19ClN2O3 — CID 139616232

IUPAC(2S)-2,6-diamino-6-[(4-chlorophenyl)methoxy]hexanoic acid
SMILESNC(CCC[C@H](N)C(=O)O)OCc1ccc(Cl)cc1
InChIInChI=1S/C13H19ClN2O3/c14-10-6-4-9(5-7-10)8-19-12(16)3-1-2-11(15)13(17)18/h4-7,11-12H,1-3,8,15-16H2,(H,17,18)/t11-,12?/m0/s1
InChIKeyZHDRAPXOYBPBJE-PXYINDEMSA-N
MW286.76 g/mol
LogP1.72
Rot. Bonds8

About (2S)-2,6-diamino-6-[(4-chlorophenyl)methoxy]hexanoic acid

(2S)-2,6-diamino-6-[(4-chlorophenyl)methoxy]hexanoic acid (PubChem CID 139616232) has the molecular formula C13H19ClN2O3 and a molecular weight of 286.76 g/mol. Its IUPAC name is (2S)-2,6-diamino-6-[(4-chlorophenyl)methoxy]hexanoic acid.

Molecular Properties

Compound Name(2S)-2,6-diamino-6-[(4-chlorophenyl)methoxy]hexanoic acid
PubChem CID139616232
Molecular FormulaC13H19ClN2O3
Molecular Weight286.76 g/mol
Exact Mass286.11
IUPAC Name(2S)-2,6-diamino-6-[(4-chlorophenyl)methoxy]hexanoic acid
SMILESNC(CCC[C@H](N)C(=O)O)OCc1ccc(Cl)cc1
InChIInChI=1S/C13H19ClN2O3/c14-10-6-4-9(5-7-10)8-19-12(16)3-1-2-11(15)13(17)18/h4-7,11-12H,1-3,8,15-16H2,(H,17,18)/t11-,12?/m0/s1
InChIKeyZHDRAPXOYBPBJE-PXYINDEMSA-N
XLogP1.72
TPSA98.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-[(4-chlorophenyl)methoxy]propanoic acid
CID 68714535
(6S)-2,6-diamino-7-oxo-7-phenylmethoxyheptanoic acid
CID 70487944
(4-chlorophenyl)methyl 2-aminopentanoate
CID 65126938
3-[(4-chlorophenyl)methoxy]-2-methylbutanoic acid
CID 174667439
2,6-diaminoheptanedioic acid
CID 865
(2S)-2-amino-3-[4-(4-chlorophenyl)phenyl]propanoic acid
CID 70052884
2-amino-3-[4-(4-chlorophenyl)phenyl]propanoic acid
CID 19094367
(2R)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoic acid
CID 57323834
(2S)-2,6-diamino-7-[(4-azidophenyl)methoxy]-7-oxoheptanoic acid;hydrochloride
CID 145168958
2-amino-4-(4-chlorophenoxy)-4-oxobutanoic acid;hydrochloride
CID 89350201
2-amino-3-[4-(4-chlorophenyl)phenyl]propanoic acid;hydrochloride
CID 70052889
4-[(4-chlorophenyl)methoxy]pentanoic acid
CID 65127017

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-6-[(4-chlorophenyl)methoxy]hexanoic acid?
The IUPAC name of (2S)-2,6-diamino-6-[(4-chlorophenyl)methoxy]hexanoic acid (CID 139616232) is (2S)-2,6-diamino-6-[(4-chlorophenyl)methoxy]hexanoic acid.
What is the SMILES notation for (2S)-2,6-diamino-6-[(4-chlorophenyl)methoxy]hexanoic acid?
The canonical SMILES for (2S)-2,6-diamino-6-[(4-chlorophenyl)methoxy]hexanoic acid is NC(CCC[C@H](N)C(=O)O)OCc1ccc(Cl)cc1.
What is the InChIKey of (2S)-2,6-diamino-6-[(4-chlorophenyl)methoxy]hexanoic acid?
The InChIKey is ZHDRAPXOYBPBJE-PXYINDEMSA-N. The full InChI is InChI=1S/C13H19ClN2O3/c14-10-6-4-9(5-7-10)8-19-12(16)3-1-2-11(15)13(17)18/h4-7,11-12H,1-3,8,15-16H2,(H,17,18)/t11-,12?/m0/s1.
What are the key properties of (2S)-2,6-diamino-6-[(4-chlorophenyl)methoxy]hexanoic acid?
(2S)-2,6-diamino-6-[(4-chlorophenyl)methoxy]hexanoic acid has a molecular weight of 286.76 g/mol, XLogP of 1.72, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-6-[(4-chlorophenyl)methoxy]hexanoic acid is sourced from PubChem (CID 139616232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).