(2S)-2-amino-6-[(2-aminophenyl)methoxy]-6-oxohexanoic acid

C13H18N2O4 — CID 174305838

IUPAC(2S)-2-amino-6-[(2-aminophenyl)methoxy]-6-oxohexanoic acid
SMILESNc1ccccc1COC(=O)CCC[C@H](N)C(=O)O
InChIInChI=1S/C13H18N2O4/c14-10-5-2-1-4-9(10)8-19-12(16)7-3-6-11(15)13(17)18/h1-2,4-5,11H,3,6-8,14-15H2,(H,17,18)/t11-/m0/s1
InChIKeyKAIJDNZPUMQCQW-NSHDSACASA-N
MW266.30 g/mol
LogP0.89
Rot. Bonds7

About (2S)-2-amino-6-[(2-aminophenyl)methoxy]-6-oxohexanoic acid

(2S)-2-amino-6-[(2-aminophenyl)methoxy]-6-oxohexanoic acid (PubChem CID 174305838) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is (2S)-2-amino-6-[(2-aminophenyl)methoxy]-6-oxohexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[(2-aminophenyl)methoxy]-6-oxohexanoic acid
PubChem CID174305838
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name(2S)-2-amino-6-[(2-aminophenyl)methoxy]-6-oxohexanoic acid
SMILESNc1ccccc1COC(=O)CCC[C@H](N)C(=O)O
InChIInChI=1S/C13H18N2O4/c14-10-5-2-1-4-9(10)8-19-12(16)7-3-6-11(15)13(17)18/h1-2,4-5,11H,3,6-8,14-15H2,(H,17,18)/t11-/m0/s1
InChIKeyKAIJDNZPUMQCQW-NSHDSACASA-N
XLogP0.89
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-O-[(2-aminophenyl)methyl] 1-O-methyl 2-aminohexanedioate
CID 174668163
[2-(pentanoyloxymethyl)phenyl]methyl pentanoate
CID 122421006
(2-fluorophenyl)methyl 5-aminohexanoate
CID 82847460
5-[11-[(2-aminophenyl)methoxy]-11-oxoundecoxy]benzene-1,3-dicarboxylic acid
CID 143466097
(2R)-2-amino-6-oxo-6-phenylhexanoic acid
CID 106702793
benzyl (5S)-5-amino-5-(methylamino)pentanoate
CID 95383649
bis[(2-ethylphenyl)methyl] hexanedioate
CID 69430210
(6S)-2,6-diamino-7-oxo-7-phenylmethoxyheptanoic acid
CID 70487944
(2-bromophenyl)methyl 3-(2-aminophenyl)propanoate
CID 107273925
(2S)-2-amino-8-[(4-methoxyphenyl)methoxy]-8-oxooctanoic acid
CID 153255398
bis[(2-methylphenyl)methyl] pentanedioate
CID 91703351
(2S)-2-amino-6-oxo-6-prop-2-enoxyhexanoic acid
CID 71377128

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[(2-aminophenyl)methoxy]-6-oxohexanoic acid?
The IUPAC name of (2S)-2-amino-6-[(2-aminophenyl)methoxy]-6-oxohexanoic acid (CID 174305838) is (2S)-2-amino-6-[(2-aminophenyl)methoxy]-6-oxohexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[(2-aminophenyl)methoxy]-6-oxohexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[(2-aminophenyl)methoxy]-6-oxohexanoic acid is Nc1ccccc1COC(=O)CCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-[(2-aminophenyl)methoxy]-6-oxohexanoic acid?
The InChIKey is KAIJDNZPUMQCQW-NSHDSACASA-N. The full InChI is InChI=1S/C13H18N2O4/c14-10-5-2-1-4-9(10)8-19-12(16)7-3-6-11(15)13(17)18/h1-2,4-5,11H,3,6-8,14-15H2,(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-6-[(2-aminophenyl)methoxy]-6-oxohexanoic acid?
(2S)-2-amino-6-[(2-aminophenyl)methoxy]-6-oxohexanoic acid has a molecular weight of 266.30 g/mol, XLogP of 0.89, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[(2-aminophenyl)methoxy]-6-oxohexanoic acid is sourced from PubChem (CID 174305838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).