6-amino-2-[[2-(4-methylphenoxy)acetyl]amino]hexanoic acid

C15H22N2O4 — CID 171619167

IUPAC6-amino-2-[[2-(4-methylphenoxy)acetyl]amino]hexanoic acid
SMILESCc1ccc(OCC(=O)NC(CCCCN)C(=O)O)cc1
InChIInChI=1S/C15H22N2O4/c1-11-5-7-12(8-6-11)21-10-14(18)17-13(15(19)20)4-2-3-9-16/h5-8,13H,2-4,9-10,16H2,1H3,(H,17,18)(H,19,20)
InChIKeyBNVQMMLPDIIVNO-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.07
Rot. Bonds9

About 6-amino-2-[[2-(4-methylphenoxy)acetyl]amino]hexanoic acid

6-amino-2-[[2-(4-methylphenoxy)acetyl]amino]hexanoic acid (PubChem CID 171619167) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 6-amino-2-[[2-(4-methylphenoxy)acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[[2-(4-methylphenoxy)acetyl]amino]hexanoic acid
PubChem CID171619167
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name6-amino-2-[[2-(4-methylphenoxy)acetyl]amino]hexanoic acid
SMILESCc1ccc(OCC(=O)NC(CCCCN)C(=O)O)cc1
InChIInChI=1S/C15H22N2O4/c1-11-5-7-12(8-6-11)21-10-14(18)17-13(15(19)20)4-2-3-9-16/h5-8,13H,2-4,9-10,16H2,1H3,(H,17,18)(H,19,20)
InChIKeyBNVQMMLPDIIVNO-UHFFFAOYSA-N
XLogP1.07
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(4-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16642113
(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoic acid
CID 3080576
(2S)-2-[[2-(3-methylphenoxy)acetyl]amino]hexanoic acid
CID 107144458
(2R)-3-methyl-2-[[2-[4-(4-methylphenyl)phenoxy]acetyl]amino]butanoic acid
CID 9157303
(2R)-2-[[2-(4-ethoxyphenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 107822845
N-(3-aminopropyl)-2-(4-methylphenoxy)acetamide;hydrochloride
CID 119405354
(2S)-5-amino-2-[(4-methylbenzoyl)amino]pentanoic acid
CID 22838808
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157741
5-amino-2-[3-(4-methylphenoxy)propanoylamino]-5-oxopentanoic acid
CID 108789938
(2S)-6-amino-2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]hexanoic acid;hydrate
CID 70449139
(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]pentanoic acid
CID 107563565
(2S)-6-amino-2-[(4-methoxybenzoyl)amino]hexanoic acid
CID 54464551

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-(4-methylphenoxy)acetyl]amino]hexanoic acid?
The IUPAC name of 6-amino-2-[[2-(4-methylphenoxy)acetyl]amino]hexanoic acid (CID 171619167) is 6-amino-2-[[2-(4-methylphenoxy)acetyl]amino]hexanoic acid.
What is the SMILES notation for 6-amino-2-[[2-(4-methylphenoxy)acetyl]amino]hexanoic acid?
The canonical SMILES for 6-amino-2-[[2-(4-methylphenoxy)acetyl]amino]hexanoic acid is Cc1ccc(OCC(=O)NC(CCCCN)C(=O)O)cc1.
What is the InChIKey of 6-amino-2-[[2-(4-methylphenoxy)acetyl]amino]hexanoic acid?
The InChIKey is BNVQMMLPDIIVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-11-5-7-12(8-6-11)21-10-14(18)17-13(15(19)20)4-2-3-9-16/h5-8,13H,2-4,9-10,16H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 6-amino-2-[[2-(4-methylphenoxy)acetyl]amino]hexanoic acid?
6-amino-2-[[2-(4-methylphenoxy)acetyl]amino]hexanoic acid has a molecular weight of 294.35 g/mol, XLogP of 1.07, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[[2-(4-methylphenoxy)acetyl]amino]hexanoic acid is sourced from PubChem (CID 171619167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).