3-[[5-(6-aminohexanoylamino)-2-chlorobenzoyl]amino]propanoic acid

C16H22ClN3O4 — CID 19996441

IUPAC3-[[5-(6-aminohexanoylamino)-2-chlorobenzoyl]amino]propanoic acid
SMILESNCCCCCC(=O)Nc1ccc(Cl)c(C(=O)NCCC(=O)O)c1
InChIInChI=1S/C16H22ClN3O4/c17-13-6-5-11(20-14(21)4-2-1-3-8-18)10-12(13)16(24)19-9-7-15(22)23/h5-6,10H,1-4,7-9,18H2,(H,19,24)(H,20,21)(H,22,23)
InChIKeySKXKDGRLMABZEB-UHFFFAOYSA-N
MW355.82 g/mol
LogP2.00
Rot. Bonds10

About 3-[[5-(6-aminohexanoylamino)-2-chlorobenzoyl]amino]propanoic acid

3-[[5-(6-aminohexanoylamino)-2-chlorobenzoyl]amino]propanoic acid (PubChem CID 19996441) has the molecular formula C16H22ClN3O4 and a molecular weight of 355.82 g/mol. Its IUPAC name is 3-[[5-(6-aminohexanoylamino)-2-chlorobenzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-(6-aminohexanoylamino)-2-chlorobenzoyl]amino]propanoic acid
PubChem CID19996441
Molecular FormulaC16H22ClN3O4
Molecular Weight355.82 g/mol
Exact Mass355.13
IUPAC Name3-[[5-(6-aminohexanoylamino)-2-chlorobenzoyl]amino]propanoic acid
SMILESNCCCCCC(=O)Nc1ccc(Cl)c(C(=O)NCCC(=O)O)c1
InChIInChI=1S/C16H22ClN3O4/c17-13-6-5-11(20-14(21)4-2-1-3-8-18)10-12(13)16(24)19-9-7-15(22)23/h5-6,10H,1-4,7-9,18H2,(H,19,24)(H,20,21)(H,22,23)
InChIKeySKXKDGRLMABZEB-UHFFFAOYSA-N
XLogP2.00
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(6-aminohexanoylamino)-2-chlorobenzoic acid
CID 43714090
5-(6-aminohexanoylamino)-2-chlorobenzamide
CID 43707251
5-(4-aminobutanoylamino)-2-chlorobenzamide
CID 43707268
5-(7-aminoheptanoylamino)-2-methylbenzoic acid
CID 63652626
4-amino-N-(3,4-dichlorophenyl)butanamide;hydrochloride
CID 119262031
7-[[5-(tert-butylcarbamoylamino)-2-chlorobenzoyl]amino]heptanoic acid
CID 119227411
4-amino-N-(3-bromo-4-chlorophenyl)butanamide;hydrochloride
CID 119322335
6-amino-N-(3-bromo-4-methylphenyl)hexanamide
CID 63334946
N-(5-acetamido-2-chlorophenyl)-7-aminoheptanamide;hydrochloride
CID 119707605
7-amino-N-[4-chloro-3-(methylsulfinylmethyl)phenyl]heptanamide
CID 119790101
2-chloro-5-(5-hydroxypentanoylamino)-N-methylbenzamide
CID 79198792
7-amino-N-(3-bromo-4-methylphenyl)heptanamide;hydrochloride
CID 119704606

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(6-aminohexanoylamino)-2-chlorobenzoyl]amino]propanoic acid?
The IUPAC name of 3-[[5-(6-aminohexanoylamino)-2-chlorobenzoyl]amino]propanoic acid (CID 19996441) is 3-[[5-(6-aminohexanoylamino)-2-chlorobenzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-(6-aminohexanoylamino)-2-chlorobenzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-(6-aminohexanoylamino)-2-chlorobenzoyl]amino]propanoic acid is NCCCCCC(=O)Nc1ccc(Cl)c(C(=O)NCCC(=O)O)c1.
What is the InChIKey of 3-[[5-(6-aminohexanoylamino)-2-chlorobenzoyl]amino]propanoic acid?
The InChIKey is SKXKDGRLMABZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O4/c17-13-6-5-11(20-14(21)4-2-1-3-8-18)10-12(13)16(24)19-9-7-15(22)23/h5-6,10H,1-4,7-9,18H2,(H,19,24)(H,20,21)(H,22,23).
What are the key properties of 3-[[5-(6-aminohexanoylamino)-2-chlorobenzoyl]amino]propanoic acid?
3-[[5-(6-aminohexanoylamino)-2-chlorobenzoyl]amino]propanoic acid has a molecular weight of 355.82 g/mol, XLogP of 2.00, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(6-aminohexanoylamino)-2-chlorobenzoyl]amino]propanoic acid is sourced from PubChem (CID 19996441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).