(2S)-2-[(2-aminobenzoyl)amino]-6-(methylamino)hexanoic acid

C14H21N3O3 — CID 57078416

IUPAC(2S)-2-[(2-aminobenzoyl)amino]-6-(methylamino)hexanoic acid
SMILESCNCCCC[C@H](NC(=O)c1ccccc1N)C(=O)O
InChIInChI=1S/C14H21N3O3/c1-16-9-5-4-8-12(14(19)20)17-13(18)10-6-2-3-7-11(10)15/h2-3,6-7,12,16H,4-5,8-9,15H2,1H3,(H,17,18)(H,19,20)/t12-/m0/s1
InChIKeyWMZUYAPILUFNBL-LBPRGKRZSA-N
MW279.34 g/mol
LogP0.84
Rot. Bonds8

About (2S)-2-[(2-aminobenzoyl)amino]-6-(methylamino)hexanoic acid

(2S)-2-[(2-aminobenzoyl)amino]-6-(methylamino)hexanoic acid (PubChem CID 57078416) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is (2S)-2-[(2-aminobenzoyl)amino]-6-(methylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-aminobenzoyl)amino]-6-(methylamino)hexanoic acid
PubChem CID57078416
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name(2S)-2-[(2-aminobenzoyl)amino]-6-(methylamino)hexanoic acid
SMILESCNCCCC[C@H](NC(=O)c1ccccc1N)C(=O)O
InChIInChI=1S/C14H21N3O3/c1-16-9-5-4-8-12(14(19)20)17-13(18)10-6-2-3-7-11(10)15/h2-3,6-7,12,16H,4-5,8-9,15H2,1H3,(H,17,18)(H,19,20)/t12-/m0/s1
InChIKeyWMZUYAPILUFNBL-LBPRGKRZSA-N
XLogP0.84
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-aminobenzoyl)amino]-4-sulfobutanoic acid
CID 87371196
2-[(5-amino-1-carboxypentyl)carbamoyl]benzoic acid
CID 10469684
(2R)-6-amino-2-[(2-benzoylbenzoyl)amino]hexanoic acid
CID 22873096
(2S)-2-[(2-aminobenzoyl)amino]propanoic acid
CID 25068369
(2S)-2-[(3-amino-2-methylbenzoyl)amino]-4-hydroxybutanoic acid
CID 107824809
6-(methylamino)-2-(methylcarbamoylamino)hexanoic acid
CID 20593439
2-amino-N-(1-aminohexan-2-yl)benzamide
CID 122080973
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)hexanoic acid;hydrochloride
CID 175987361
2-[[2-[2-(methylamino)ethyl]benzoyl]amino]butanoic acid
CID 104547663
4-(2-aminophenyl)-2-(methylamino)-4-oxobutanoic acid
CID 130357697
2-[(2-hydroxybenzoyl)amino]pentanoic acid
CID 43630253
2-[(2-aminobenzoyl)amino]-3-hydroxybutanoic acid
CID 61213819

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-aminobenzoyl)amino]-6-(methylamino)hexanoic acid?
The IUPAC name of (2S)-2-[(2-aminobenzoyl)amino]-6-(methylamino)hexanoic acid (CID 57078416) is (2S)-2-[(2-aminobenzoyl)amino]-6-(methylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-[(2-aminobenzoyl)amino]-6-(methylamino)hexanoic acid?
The canonical SMILES for (2S)-2-[(2-aminobenzoyl)amino]-6-(methylamino)hexanoic acid is CNCCCC[C@H](NC(=O)c1ccccc1N)C(=O)O.
What is the InChIKey of (2S)-2-[(2-aminobenzoyl)amino]-6-(methylamino)hexanoic acid?
The InChIKey is WMZUYAPILUFNBL-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-16-9-5-4-8-12(14(19)20)17-13(18)10-6-2-3-7-11(10)15/h2-3,6-7,12,16H,4-5,8-9,15H2,1H3,(H,17,18)(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-2-[(2-aminobenzoyl)amino]-6-(methylamino)hexanoic acid?
(2S)-2-[(2-aminobenzoyl)amino]-6-(methylamino)hexanoic acid has a molecular weight of 279.34 g/mol, XLogP of 0.84, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-aminobenzoyl)amino]-6-(methylamino)hexanoic acid is sourced from PubChem (CID 57078416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).