2-[[2-[(2-chloro-4-cyanophenyl)carbamoylamino]acetyl]amino]acetic acid

C12H11ClN4O4 — CID 107809314

IUPAC2-[[2-[(2-chloro-4-cyanophenyl)carbamoylamino]acetyl]amino]acetic acid
SMILESN#Cc1ccc(NC(=O)NCC(=O)NCC(=O)O)c(Cl)c1
InChIInChI=1S/C12H11ClN4O4/c13-8-3-7(4-14)1-2-9(8)17-12(21)16-5-10(18)15-6-11(19)20/h1-3H,5-6H2,(H,15,18)(H,19,20)(H2,16,17,21)
InChIKeyJNHOOHKLJKTFSP-UHFFFAOYSA-N
MW310.70 g/mol
LogP0.53
Rot. Bonds5

About 2-[[2-[(2-chloro-4-cyanophenyl)carbamoylamino]acetyl]amino]acetic acid

2-[[2-[(2-chloro-4-cyanophenyl)carbamoylamino]acetyl]amino]acetic acid (PubChem CID 107809314) has the molecular formula C12H11ClN4O4 and a molecular weight of 310.70 g/mol. Its IUPAC name is 2-[[2-[(2-chloro-4-cyanophenyl)carbamoylamino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(2-chloro-4-cyanophenyl)carbamoylamino]acetyl]amino]acetic acid
PubChem CID107809314
Molecular FormulaC12H11ClN4O4
Molecular Weight310.70 g/mol
Exact Mass310.05
IUPAC Name2-[[2-[(2-chloro-4-cyanophenyl)carbamoylamino]acetyl]amino]acetic acid
SMILESN#Cc1ccc(NC(=O)NCC(=O)NCC(=O)O)c(Cl)c1
InChIInChI=1S/C12H11ClN4O4/c13-8-3-7(4-14)1-2-9(8)17-12(21)16-5-10(18)15-6-11(19)20/h1-3H,5-6H2,(H,15,18)(H,19,20)(H2,16,17,21)
InChIKeyJNHOOHKLJKTFSP-UHFFFAOYSA-N
XLogP0.53
TPSA131.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.70
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-chloro-4-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107809378
1-(2-chloro-4-cyanophenyl)-3-(4-cyanophenyl)urea
CID 107808221
2-[[2-[(2-chloro-4-cyanophenyl)sulfonylamino]acetyl]amino]acetic acid
CID 103988510
2-[[2-[(4-chloro-2-fluorophenyl)carbamoylamino]acetyl]amino]acetic acid
CID 61471205
1-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)urea
CID 107808212
(2R)-2-[(2-chloro-4-cyanophenyl)carbamoylamino]propanoic acid
CID 107809286
2-[(2-chloro-4-methoxyphenyl)carbamoylamino]acetic acid
CID 82500241
1-[(2-chloro-4-cyanophenyl)carbamoylamino]cyclopropane-1-carboxylic acid
CID 107809312
3-[(2-chloro-4-cyanophenyl)carbamoyl-methylamino]propanoic acid
CID 107809258
2-[2-(aminomethyl)phenyl]-N-(2-chloro-4-cyanophenyl)acetamide
CID 107808029
4-amino-2-[(2-chloro-4-cyanophenyl)carbamoylamino]-4-oxobutanoic acid
CID 107809371
N-(2-chloro-4-cyanophenyl)-2,6-dihydroxybenzamide
CID 107808194

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-chloro-4-cyanophenyl)carbamoylamino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(2-chloro-4-cyanophenyl)carbamoylamino]acetyl]amino]acetic acid (CID 107809314) is 2-[[2-[(2-chloro-4-cyanophenyl)carbamoylamino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(2-chloro-4-cyanophenyl)carbamoylamino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(2-chloro-4-cyanophenyl)carbamoylamino]acetyl]amino]acetic acid is N#Cc1ccc(NC(=O)NCC(=O)NCC(=O)O)c(Cl)c1.
What is the InChIKey of 2-[[2-[(2-chloro-4-cyanophenyl)carbamoylamino]acetyl]amino]acetic acid?
The InChIKey is JNHOOHKLJKTFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O4/c13-8-3-7(4-14)1-2-9(8)17-12(21)16-5-10(18)15-6-11(19)20/h1-3H,5-6H2,(H,15,18)(H,19,20)(H2,16,17,21).
What are the key properties of 2-[[2-[(2-chloro-4-cyanophenyl)carbamoylamino]acetyl]amino]acetic acid?
2-[[2-[(2-chloro-4-cyanophenyl)carbamoylamino]acetyl]amino]acetic acid has a molecular weight of 310.70 g/mol, XLogP of 0.53, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-chloro-4-cyanophenyl)carbamoylamino]acetyl]amino]acetic acid is sourced from PubChem (CID 107809314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).