2-[2-[(3-cyanophenyl)methylcarbamoylamino]-2-oxoethoxy]acetic acid

C13H13N3O5 — CID 62312800

IUPAC2-[2-[(3-cyanophenyl)methylcarbamoylamino]-2-oxoethoxy]acetic acid
SMILESN#Cc1cccc(CNC(=O)NC(=O)COCC(=O)O)c1
InChIInChI=1S/C13H13N3O5/c14-5-9-2-1-3-10(4-9)6-15-13(20)16-11(17)7-21-8-12(18)19/h1-4H,6-8H2,(H,18,19)(H2,15,16,17,20)
InChIKeyNHJQGPKWBMQPPX-UHFFFAOYSA-N
MW291.26 g/mol
LogP-0.01
Rot. Bonds6

About 2-[2-[(3-cyanophenyl)methylcarbamoylamino]-2-oxoethoxy]acetic acid

2-[2-[(3-cyanophenyl)methylcarbamoylamino]-2-oxoethoxy]acetic acid (PubChem CID 62312800) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 2-[2-[(3-cyanophenyl)methylcarbamoylamino]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(3-cyanophenyl)methylcarbamoylamino]-2-oxoethoxy]acetic acid
PubChem CID62312800
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name2-[2-[(3-cyanophenyl)methylcarbamoylamino]-2-oxoethoxy]acetic acid
SMILESN#Cc1cccc(CNC(=O)NC(=O)COCC(=O)O)c1
InChIInChI=1S/C13H13N3O5/c14-5-9-2-1-3-10(4-9)6-15-13(20)16-11(17)7-21-8-12(18)19/h1-4H,6-8H2,(H,18,19)(H2,15,16,17,20)
InChIKeyNHJQGPKWBMQPPX-UHFFFAOYSA-N
XLogP-0.01
TPSA128.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[(3-cyanophenyl)methylcarbamoyl]acetamide
CID 62313877
2-[(3-cyanophenyl)methylcarbamoylamino]acetic acid
CID 16795379
1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47186523
2-[2-[(4-methylphenyl)methylcarbamoylamino]-2-oxoethoxy]acetic acid
CID 61329062
2-(4-aminophenoxy)-N-[(3-cyanophenyl)methyl]acetamide
CID 61103319
2-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 55062272
N-[(3-cyanophenyl)methyl]butanamide
CID 47161651
(2R)-2-[(3-cyanophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 79010002
(E)-4-[(3-cyanophenyl)methylcarbamoylamino]but-2-enoic acid
CID 112746671
1-[(3-cyanophenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea
CID 111338023
4-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66002432
2-[2-[(3-chlorophenyl)methylamino]-2-oxoethoxy]acetic acid
CID 60708141

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-cyanophenyl)methylcarbamoylamino]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[(3-cyanophenyl)methylcarbamoylamino]-2-oxoethoxy]acetic acid (CID 62312800) is 2-[2-[(3-cyanophenyl)methylcarbamoylamino]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[(3-cyanophenyl)methylcarbamoylamino]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[(3-cyanophenyl)methylcarbamoylamino]-2-oxoethoxy]acetic acid is N#Cc1cccc(CNC(=O)NC(=O)COCC(=O)O)c1.
What is the InChIKey of 2-[2-[(3-cyanophenyl)methylcarbamoylamino]-2-oxoethoxy]acetic acid?
The InChIKey is NHJQGPKWBMQPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c14-5-9-2-1-3-10(4-9)6-15-13(20)16-11(17)7-21-8-12(18)19/h1-4H,6-8H2,(H,18,19)(H2,15,16,17,20).
What are the key properties of 2-[2-[(3-cyanophenyl)methylcarbamoylamino]-2-oxoethoxy]acetic acid?
2-[2-[(3-cyanophenyl)methylcarbamoylamino]-2-oxoethoxy]acetic acid has a molecular weight of 291.26 g/mol, XLogP of -0.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-cyanophenyl)methylcarbamoylamino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 62312800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).