2-[2-acetyl-N-(2-aminopropanoyl)anilino]-6-aminohexanoic acid

C17H25N3O4 — CID 174455659

IUPAC2-[2-acetyl-N-(2-aminopropanoyl)anilino]-6-aminohexanoic acid
SMILESCC(=O)c1ccccc1N(C(=O)C(C)N)C(CCCCN)C(=O)O
InChIInChI=1S/C17H25N3O4/c1-11(19)16(22)20(15(17(23)24)9-5-6-10-18)14-8-4-3-7-13(14)12(2)21/h3-4,7-8,11,15H,5-6,9-10,18-19H2,1-2H3,(H,23,24)
InChIKeyYNCIGVSRZWMZMT-UHFFFAOYSA-N
MW335.40 g/mol
LogP1.15
Rot. Bonds9

About 2-[2-acetyl-N-(2-aminopropanoyl)anilino]-6-aminohexanoic acid

2-[2-acetyl-N-(2-aminopropanoyl)anilino]-6-aminohexanoic acid (PubChem CID 174455659) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-[2-acetyl-N-(2-aminopropanoyl)anilino]-6-aminohexanoic acid.

Molecular Properties

Compound Name2-[2-acetyl-N-(2-aminopropanoyl)anilino]-6-aminohexanoic acid
PubChem CID174455659
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name2-[2-acetyl-N-(2-aminopropanoyl)anilino]-6-aminohexanoic acid
SMILESCC(=O)c1ccccc1N(C(=O)C(C)N)C(CCCCN)C(=O)O
InChIInChI=1S/C17H25N3O4/c1-11(19)16(22)20(15(17(23)24)9-5-6-10-18)14-8-4-3-7-13(14)12(2)21/h3-4,7-8,11,15H,5-6,9-10,18-19H2,1-2H3,(H,23,24)
InChIKeyYNCIGVSRZWMZMT-UHFFFAOYSA-N
XLogP1.15
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-(N-butanethioyl-2-iodoanilino)hexanoic acid
CID 134308181
(2S)-6-amino-2-[benzoyl(bromo)amino]hexanoic acid
CID 87514666
(2S)-6-amino-2-[di(propan-2-yl)amino]hexanoic acid
CID 150108342
6-amino-2-(N-formylanilino)hexanoic acid
CID 90921311
6-amino-2-[bis(phenoxycarbonyl)amino]hexanoic acid
CID 76503295
(2R)-6-amino-2-[methyl(phenylmethoxycarbonyl)amino]hexanoic acid
CID 162974941
(2S)-2,6-diaminohexanoic acid;2-phenylpropanoic acid
CID 175701215
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2,6-diaminohexanoic acid
CID 157149323
N-[(3S)-7-amino-2-oxoheptan-3-yl]-N-(2-methylpropyl)benzenesulfonamide
CID 59412122
1-[2-[2-hydroxypropyl(methyl)amino]phenyl]ethanone
CID 62332772
2,6-diamino-1-[2-(2-aminopropyl)phenyl]hexan-1-one
CID 175054462
6-amino-2-(diiodoamino)hexanoic acid
CID 175237266

Frequently Asked Questions

What is the IUPAC name of 2-[2-acetyl-N-(2-aminopropanoyl)anilino]-6-aminohexanoic acid?
The IUPAC name of 2-[2-acetyl-N-(2-aminopropanoyl)anilino]-6-aminohexanoic acid (CID 174455659) is 2-[2-acetyl-N-(2-aminopropanoyl)anilino]-6-aminohexanoic acid.
What is the SMILES notation for 2-[2-acetyl-N-(2-aminopropanoyl)anilino]-6-aminohexanoic acid?
The canonical SMILES for 2-[2-acetyl-N-(2-aminopropanoyl)anilino]-6-aminohexanoic acid is CC(=O)c1ccccc1N(C(=O)C(C)N)C(CCCCN)C(=O)O.
What is the InChIKey of 2-[2-acetyl-N-(2-aminopropanoyl)anilino]-6-aminohexanoic acid?
The InChIKey is YNCIGVSRZWMZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-11(19)16(22)20(15(17(23)24)9-5-6-10-18)14-8-4-3-7-13(14)12(2)21/h3-4,7-8,11,15H,5-6,9-10,18-19H2,1-2H3,(H,23,24).
What are the key properties of 2-[2-acetyl-N-(2-aminopropanoyl)anilino]-6-aminohexanoic acid?
2-[2-acetyl-N-(2-aminopropanoyl)anilino]-6-aminohexanoic acid has a molecular weight of 335.40 g/mol, XLogP of 1.15, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-acetyl-N-(2-aminopropanoyl)anilino]-6-aminohexanoic acid is sourced from PubChem (CID 174455659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).