7-[[5-(tert-butylcarbamoylamino)-2-chlorobenzoyl]amino]heptanoic acid

C19H28ClN3O4 — CID 119227411

IUPAC7-[[5-(tert-butylcarbamoylamino)-2-chlorobenzoyl]amino]heptanoic acid
SMILESCC(C)(C)NC(=O)Nc1ccc(Cl)c(C(=O)NCCCCCCC(=O)O)c1
InChIInChI=1S/C19H28ClN3O4/c1-19(2,3)23-18(27)22-13-9-10-15(20)14(12-13)17(26)21-11-7-5-4-6-8-16(24)25/h9-10,12H,4-8,11H2,1-3H3,(H,21,26)(H,24,25)(H2,22,23,27)
InChIKeyUABIANZNEKVMEK-UHFFFAOYSA-N
MW397.90 g/mol
LogP4.02
Rot. Bonds9

About 7-[[5-(tert-butylcarbamoylamino)-2-chlorobenzoyl]amino]heptanoic acid

7-[[5-(tert-butylcarbamoylamino)-2-chlorobenzoyl]amino]heptanoic acid (PubChem CID 119227411) has the molecular formula C19H28ClN3O4 and a molecular weight of 397.90 g/mol. Its IUPAC name is 7-[[5-(tert-butylcarbamoylamino)-2-chlorobenzoyl]amino]heptanoic acid.

Molecular Properties

Compound Name7-[[5-(tert-butylcarbamoylamino)-2-chlorobenzoyl]amino]heptanoic acid
PubChem CID119227411
Molecular FormulaC19H28ClN3O4
Molecular Weight397.90 g/mol
Exact Mass397.18
IUPAC Name7-[[5-(tert-butylcarbamoylamino)-2-chlorobenzoyl]amino]heptanoic acid
SMILESCC(C)(C)NC(=O)Nc1ccc(Cl)c(C(=O)NCCCCCCC(=O)O)c1
InChIInChI=1S/C19H28ClN3O4/c1-19(2,3)23-18(27)22-13-9-10-15(20)14(12-13)17(26)21-11-7-5-4-6-8-16(24)25/h9-10,12H,4-8,11H2,1-3H3,(H,21,26)(H,24,25)(H2,22,23,27)
InChIKeyUABIANZNEKVMEK-UHFFFAOYSA-N
XLogP4.02
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.90
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(tert-butylcarbamoylamino)-2-chloro-N-[2-(ethylamino)ethyl]benzamide
CID 119505718
N-(2-amino-2-methylpropyl)-5-(tert-butylcarbamoylamino)-2-chlorobenzamide;hydrochloride
CID 119626864
2-[[5-(tert-butylcarbamoylamino)-2-chlorobenzoyl]-methylamino]acetic acid
CID 119172148
5-[(3,4-dichlorophenyl)carbamoylamino]pentanoic acid
CID 4083960
7-[(3-chloro-4-methylphenyl)carbamoylamino]heptanoic acid
CID 43515072
7-[(5-bromo-2-chlorobenzoyl)amino]heptanoic acid
CID 43240050
7-[(4-chloro-3-fluorophenyl)carbamoylamino]heptanoic acid
CID 61468600
6-[(4-chloro-3-fluorophenyl)carbamoylamino]hexanoic acid
CID 61468358
5-(tert-butylcarbamoylamino)-2-chloro-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 119534483
3-[[5-(6-aminohexanoylamino)-2-chlorobenzoyl]amino]propanoic acid
CID 19996441
7-[(2-chloro-4-methylbenzoyl)amino]heptanoic acid
CID 106860475
6-[(3,4-dimethylphenyl)carbamoylamino]hexanoic acid
CID 61190966

Frequently Asked Questions

What is the IUPAC name of 7-[[5-(tert-butylcarbamoylamino)-2-chlorobenzoyl]amino]heptanoic acid?
The IUPAC name of 7-[[5-(tert-butylcarbamoylamino)-2-chlorobenzoyl]amino]heptanoic acid (CID 119227411) is 7-[[5-(tert-butylcarbamoylamino)-2-chlorobenzoyl]amino]heptanoic acid.
What is the SMILES notation for 7-[[5-(tert-butylcarbamoylamino)-2-chlorobenzoyl]amino]heptanoic acid?
The canonical SMILES for 7-[[5-(tert-butylcarbamoylamino)-2-chlorobenzoyl]amino]heptanoic acid is CC(C)(C)NC(=O)Nc1ccc(Cl)c(C(=O)NCCCCCCC(=O)O)c1.
What is the InChIKey of 7-[[5-(tert-butylcarbamoylamino)-2-chlorobenzoyl]amino]heptanoic acid?
The InChIKey is UABIANZNEKVMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O4/c1-19(2,3)23-18(27)22-13-9-10-15(20)14(12-13)17(26)21-11-7-5-4-6-8-16(24)25/h9-10,12H,4-8,11H2,1-3H3,(H,21,26)(H,24,25)(H2,22,23,27).
What are the key properties of 7-[[5-(tert-butylcarbamoylamino)-2-chlorobenzoyl]amino]heptanoic acid?
7-[[5-(tert-butylcarbamoylamino)-2-chlorobenzoyl]amino]heptanoic acid has a molecular weight of 397.90 g/mol, XLogP of 4.02, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-(tert-butylcarbamoylamino)-2-chlorobenzoyl]amino]heptanoic acid is sourced from PubChem (CID 119227411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).