2-[(4-chlorophenyl)methylcarbamoyl-cyclopropylamino]acetic acid

C13H15ClN2O3 — CID 54978380

IUPAC2-[(4-chlorophenyl)methylcarbamoyl-cyclopropylamino]acetic acid
SMILESO=C(O)CN(C(=O)NCc1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C13H15ClN2O3/c14-10-3-1-9(2-4-10)7-15-13(19)16(8-12(17)18)11-5-6-11/h1-4,11H,5-8H2,(H,15,19)(H,17,18)
InChIKeyWNYICXAVVFNGMJ-UHFFFAOYSA-N
MW282.73 g/mol
LogP2.10
Rot. Bonds5

About 2-[(4-chlorophenyl)methylcarbamoyl-cyclopropylamino]acetic acid

2-[(4-chlorophenyl)methylcarbamoyl-cyclopropylamino]acetic acid (PubChem CID 54978380) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylcarbamoyl-cyclopropylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylcarbamoyl-cyclopropylamino]acetic acid
PubChem CID54978380
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Name2-[(4-chlorophenyl)methylcarbamoyl-cyclopropylamino]acetic acid
SMILESO=C(O)CN(C(=O)NCc1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C13H15ClN2O3/c14-10-3-1-9(2-4-10)7-15-13(19)16(8-12(17)18)11-5-6-11/h1-4,11H,5-8H2,(H,15,19)(H,17,18)
InChIKeyWNYICXAVVFNGMJ-UHFFFAOYSA-N
XLogP2.10
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

NTSR-H4 inhibitor, 1
CID 663491
(R)-2-[3-(4-Chloro-benzyl)-ureido]-4-methyl-pentanoic acid methyl ester
CID 2013034
(S)-2-[3-(4-Chloro-benzyl)-ureido]-3-methyl-pentanoic acid
CID 16682236
N-{[(2-chlorobenzyl)(cyclopentyl)amino]carbonothioyl}glycine
CID 4219030
(2S,3R)-2-(3-(2-chlorobenzyl)ureido)-3-methylpentanoic acid
CID 663641
N-[(4-chlorobenzyl)carbamoyl]-L-leucine
CID 664526
[3-(2-Chlorobenzyl)-2-oxoimidazolidin-1-yl]acetic acid
CID 3237557
[3-(3-Chlorobenzyl)-2-oxoimidazolidin-1-yl]acetic acid
CID 4168955
({[(2-Chlorobenzyl)(cyclohexyl)amino]-carbonothioyl}amino)acetic acid
CID 4661980
(S)-2-(3-(4-chlorobenzyl)ureido)-3-methylbutanoic acid
CID 663682
N-{[2-(4-chlorophenyl)ethyl]carbamoyl}-L-valine
CID 663756
(2S,3R)-methyl 2-(3-(4-chlorobenzyl)ureido)-3-methylpentanoate
CID 664403

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylcarbamoyl-cyclopropylamino]acetic acid?
The IUPAC name of 2-[(4-chlorophenyl)methylcarbamoyl-cyclopropylamino]acetic acid (CID 54978380) is 2-[(4-chlorophenyl)methylcarbamoyl-cyclopropylamino]acetic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)methylcarbamoyl-cyclopropylamino]acetic acid?
The canonical SMILES for 2-[(4-chlorophenyl)methylcarbamoyl-cyclopropylamino]acetic acid is O=C(O)CN(C(=O)NCc1ccc(Cl)cc1)C1CC1.
What is the InChIKey of 2-[(4-chlorophenyl)methylcarbamoyl-cyclopropylamino]acetic acid?
The InChIKey is WNYICXAVVFNGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c14-10-3-1-9(2-4-10)7-15-13(19)16(8-12(17)18)11-5-6-11/h1-4,11H,5-8H2,(H,15,19)(H,17,18).
What are the key properties of 2-[(4-chlorophenyl)methylcarbamoyl-cyclopropylamino]acetic acid?
2-[(4-chlorophenyl)methylcarbamoyl-cyclopropylamino]acetic acid has a molecular weight of 282.73 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylcarbamoyl-cyclopropylamino]acetic acid is sourced from PubChem (CID 54978380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).