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

C14H20N2O4 — CID 54464551

IUPAC(2S)-6-amino-2-[(4-methoxybenzoyl)amino]hexanoic acid
SMILESCOc1ccc(C(=O)N[C@@H](CCCCN)C(=O)O)cc1
InChIInChI=1S/C14H20N2O4/c1-20-11-7-5-10(6-8-11)13(17)16-12(14(18)19)4-2-3-9-15/h5-8,12H,2-4,9,15H2,1H3,(H,16,17)(H,18,19)/t12-/m0/s1
InChIKeyXDYASLVSDSVVGM-LBPRGKRZSA-N
MW280.32 g/mol
LogP1.01
Rot. Bonds8

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

(2S)-6-amino-2-[(4-methoxybenzoyl)amino]hexanoic acid (PubChem CID 54464551) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is (2S)-6-amino-2-[(4-methoxybenzoyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[(4-methoxybenzoyl)amino]hexanoic acid
PubChem CID54464551
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name(2S)-6-amino-2-[(4-methoxybenzoyl)amino]hexanoic acid
SMILESCOc1ccc(C(=O)N[C@@H](CCCCN)C(=O)O)cc1
InChIInChI=1S/C14H20N2O4/c1-20-11-7-5-10(6-8-11)13(17)16-12(14(18)19)4-2-3-9-15/h5-8,12H,2-4,9,15H2,1H3,(H,16,17)(H,18,19)/t12-/m0/s1
InChIKeyXDYASLVSDSVVGM-LBPRGKRZSA-N
XLogP1.01
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.01
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

5-methoxy-2-[(4-methoxybenzoyl)amino]pentanoic acid
CID 81077484
2-[(4-methoxybenzoyl)amino]pentanedioic acid
CID 23136259
5-methoxy-2-[(4-methoxybenzoyl)amino]-5-oxopentanoic acid
CID 82780991
(2S)-5-amino-2-[(4-methylbenzoyl)amino]pentanoic acid
CID 22838808
(2R)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497560
(2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497555
(2S)-6-amino-2-[(4-sulfamoylbenzoyl)amino]hexanoic acid
CID 175082787
(2S)-6-amino-2-[[5-(4-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]hexanoic acid;hydrochloride
CID 139676212
6-amino-2-[(4-fluorosulfonylbenzoyl)amino]hexanoic acid
CID 91387836
4-ethylsulfanyl-2-[(4-methoxybenzoyl)amino]butanoic acid
CID 108766775
(2S,3aS,7aS)-1-[(4R)-4-[[(2S)-6-amino-2-[(4-methoxybenzoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 15631063
2-[[4-(2-aminoethyl)benzoyl]amino]-5-methoxypentanoic acid
CID 81084211

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[(4-methoxybenzoyl)amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[(4-methoxybenzoyl)amino]hexanoic acid (CID 54464551) is (2S)-6-amino-2-[(4-methoxybenzoyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[(4-methoxybenzoyl)amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[(4-methoxybenzoyl)amino]hexanoic acid is COc1ccc(C(=O)N[C@@H](CCCCN)C(=O)O)cc1.
What is the InChIKey of (2S)-6-amino-2-[(4-methoxybenzoyl)amino]hexanoic acid?
The InChIKey is XDYASLVSDSVVGM-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-20-11-7-5-10(6-8-11)13(17)16-12(14(18)19)4-2-3-9-15/h5-8,12H,2-4,9,15H2,1H3,(H,16,17)(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-6-amino-2-[(4-methoxybenzoyl)amino]hexanoic acid?
(2S)-6-amino-2-[(4-methoxybenzoyl)amino]hexanoic acid has a molecular weight of 280.32 g/mol, XLogP of 1.01, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[(4-methoxybenzoyl)amino]hexanoic acid is sourced from PubChem (CID 54464551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).