2-[[5-(tert-butylcarbamoylamino)-2-chlorobenzoyl]-methylamino]acetic acid

C15H20ClN3O4 — CID 119172148

IUPAC2-[[5-(tert-butylcarbamoylamino)-2-chlorobenzoyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)c1cc(NC(=O)NC(C)(C)C)ccc1Cl
InChIInChI=1S/C15H20ClN3O4/c1-15(2,3)18-14(23)17-9-5-6-11(16)10(7-9)13(22)19(4)8-12(20)21/h5-7H,8H2,1-4H3,(H,20,21)(H2,17,18,23)
InChIKeyJEJUCCWVMWQHTE-UHFFFAOYSA-N
MW341.80 g/mol
LogP2.42
Rot. Bonds4

About 2-[[5-(tert-butylcarbamoylamino)-2-chlorobenzoyl]-methylamino]acetic acid

2-[[5-(tert-butylcarbamoylamino)-2-chlorobenzoyl]-methylamino]acetic acid (PubChem CID 119172148) has the molecular formula C15H20ClN3O4 and a molecular weight of 341.80 g/mol. Its IUPAC name is 2-[[5-(tert-butylcarbamoylamino)-2-chlorobenzoyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[5-(tert-butylcarbamoylamino)-2-chlorobenzoyl]-methylamino]acetic acid
PubChem CID119172148
Molecular FormulaC15H20ClN3O4
Molecular Weight341.80 g/mol
Exact Mass341.11
IUPAC Name2-[[5-(tert-butylcarbamoylamino)-2-chlorobenzoyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)c1cc(NC(=O)NC(C)(C)C)ccc1Cl
InChIInChI=1S/C15H20ClN3O4/c1-15(2,3)18-14(23)17-9-5-6-11(16)10(7-9)13(22)19(4)8-12(20)21/h5-7H,8H2,1-4H3,(H,20,21)(H2,17,18,23)
InChIKeyJEJUCCWVMWQHTE-UHFFFAOYSA-N
XLogP2.42
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

7-[[5-(tert-butylcarbamoylamino)-2-chlorobenzoyl]amino]heptanoic acid
CID 119227411
N-(2-amino-2-methylpropyl)-5-(tert-butylcarbamoylamino)-2-chlorobenzamide;hydrochloride
CID 119626864
5-(tert-butylcarbamoylamino)-2-chloro-N-[2-(ethylamino)ethyl]benzamide
CID 119505718
5-(tert-butylcarbamoylamino)-2-chloro-N-methyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119551027
3-[(5-acetamido-2-chlorobenzoyl)-methylamino]propanoic acid
CID 119362546
N-[2-(tert-butylamino)-2-oxoethyl]-2,5-dichloro-N-methylbenzamide
CID 17395441
N-[(2S)-1-aminopropan-2-yl]-5-(tert-butylcarbamoylamino)-2-chlorobenzamide;hydrochloride
CID 120505174
5-(tert-butylcarbamoylamino)-2-chloro-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 119534483
1-tert-butyl-3-[4-chloro-3-[4-(methylaminomethyl)piperidine-1-carbonyl]phenyl]urea
CID 119543639
5-(tert-butylcarbamoylamino)-2-chloro-N-[(4-methylquinazolin-2-yl)methyl]benzamide
CID 166213939
N-(3-amino-4-methoxyphenyl)-5-(tert-butylcarbamoylamino)-2-chlorobenzamide
CID 119419296
1-[3-(4-aminopiperidine-1-carbonyl)-4-chlorophenyl]-3-tert-butylurea
CID 119373757

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(tert-butylcarbamoylamino)-2-chlorobenzoyl]-methylamino]acetic acid?
The IUPAC name of 2-[[5-(tert-butylcarbamoylamino)-2-chlorobenzoyl]-methylamino]acetic acid (CID 119172148) is 2-[[5-(tert-butylcarbamoylamino)-2-chlorobenzoyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[5-(tert-butylcarbamoylamino)-2-chlorobenzoyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[5-(tert-butylcarbamoylamino)-2-chlorobenzoyl]-methylamino]acetic acid is CN(CC(=O)O)C(=O)c1cc(NC(=O)NC(C)(C)C)ccc1Cl.
What is the InChIKey of 2-[[5-(tert-butylcarbamoylamino)-2-chlorobenzoyl]-methylamino]acetic acid?
The InChIKey is JEJUCCWVMWQHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O4/c1-15(2,3)18-14(23)17-9-5-6-11(16)10(7-9)13(22)19(4)8-12(20)21/h5-7H,8H2,1-4H3,(H,20,21)(H2,17,18,23).
What are the key properties of 2-[[5-(tert-butylcarbamoylamino)-2-chlorobenzoyl]-methylamino]acetic acid?
2-[[5-(tert-butylcarbamoylamino)-2-chlorobenzoyl]-methylamino]acetic acid has a molecular weight of 341.80 g/mol, XLogP of 2.42, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(tert-butylcarbamoylamino)-2-chlorobenzoyl]-methylamino]acetic acid is sourced from PubChem (CID 119172148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).