2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-5-chlorobenzoic acid

C13H17ClN2O3 — CID 55009627

IUPAC2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-5-chlorobenzoic acid
SMILESCC(C)CN(CC(N)=O)c1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C13H17ClN2O3/c1-8(2)6-16(7-12(15)17)11-4-3-9(14)5-10(11)13(18)19/h3-5,8H,6-7H2,1-2H3,(H2,15,17)(H,18,19)
InChIKeyCBEBHGLPZSCGDN-UHFFFAOYSA-N
MW284.74 g/mol
LogP1.99
Rot. Bonds6

About 2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-5-chlorobenzoic acid

2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-5-chlorobenzoic acid (PubChem CID 55009627) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-5-chlorobenzoic acid.

Molecular Properties

Compound Name2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-5-chlorobenzoic acid
PubChem CID55009627
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-5-chlorobenzoic acid
SMILESCC(C)CN(CC(N)=O)c1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C13H17ClN2O3/c1-8(2)6-16(7-12(15)17)11-4-3-9(14)5-10(11)13(18)19/h3-5,8H,6-7H2,1-2H3,(H2,15,17)(H,18,19)
InChIKeyCBEBHGLPZSCGDN-UHFFFAOYSA-N
XLogP1.99
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-chloro-2-(ethylaminomethyl)-N-(2-methylpropyl)anilino]acetamide
CID 114850135
3-amino-4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]benzoic acid
CID 55003908
5-amino-2-[bis(2-methylpropyl)amino]benzoic acid
CID 61376744
2-[bis(2-methylpropyl)amino]-5-chlorobenzenecarboximidamide
CID 62494094
2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-6-chloropyridine-3-carboxylic acid
CID 63379944
4-chloro-2-[methyl(2-methylpropyl)amino]benzoic acid
CID 63081667
2-[2-chloro-N-(2-methylpropyl)-4-[(propan-2-ylamino)methyl]anilino]acetamide
CID 81144344
2-[bis(3-methylbutyl)amino]-4-chlorobenzoic acid
CID 107870293
2-[1-carboxyethyl(methyl)amino]-5-chlorobenzoic acid
CID 19750856
N-(2-amino-2-oxoethyl)-2,5-dichloro-N-(3-methylbutyl)benzamide
CID 156846570
3-[4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-3-methylphenyl]prop-2-enoic acid
CID 76936163
2-[5-chloro-2-cyano-N-(2-methylpropyl)anilino]acetic acid
CID 55181163

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-5-chlorobenzoic acid?
The IUPAC name of 2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-5-chlorobenzoic acid (CID 55009627) is 2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-5-chlorobenzoic acid.
What is the SMILES notation for 2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-5-chlorobenzoic acid?
The canonical SMILES for 2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-5-chlorobenzoic acid is CC(C)CN(CC(N)=O)c1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-5-chlorobenzoic acid?
The InChIKey is CBEBHGLPZSCGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-8(2)6-16(7-12(15)17)11-4-3-9(14)5-10(11)13(18)19/h3-5,8H,6-7H2,1-2H3,(H2,15,17)(H,18,19).
What are the key properties of 2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-5-chlorobenzoic acid?
2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-5-chlorobenzoic acid has a molecular weight of 284.74 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-5-chlorobenzoic acid is sourced from PubChem (CID 55009627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).