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

C11H11N3O3 — CID 16795379

IUPAC2-[(3-cyanophenyl)methylcarbamoylamino]acetic acid
SMILESN#Cc1cccc(CNC(=O)NCC(=O)O)c1
InChIInChI=1S/C11H11N3O3/c12-5-8-2-1-3-9(4-8)6-13-11(17)14-7-10(15)16/h1-4H,6-7H2,(H,15,16)(H2,13,14,17)
InChIKeyVOEUITNNUBXPOB-UHFFFAOYSA-N
MW233.23 g/mol
LogP0.44
Rot. Bonds4

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

2-[(3-cyanophenyl)methylcarbamoylamino]acetic acid (PubChem CID 16795379) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is 2-[(3-cyanophenyl)methylcarbamoylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-cyanophenyl)methylcarbamoylamino]acetic acid
PubChem CID16795379
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name2-[(3-cyanophenyl)methylcarbamoylamino]acetic acid
SMILESN#Cc1cccc(CNC(=O)NCC(=O)O)c1
InChIInChI=1S/C11H11N3O3/c12-5-8-2-1-3-9(4-8)6-13-11(17)14-7-10(15)16/h1-4H,6-7H2,(H,15,16)(H2,13,14,17)
InChIKeyVOEUITNNUBXPOB-UHFFFAOYSA-N
XLogP0.44
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-4-[(3-cyanophenyl)methylcarbamoylamino]but-2-enoic acid
CID 112746671
1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47186523
4-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66002432
1-[(3-cyanophenyl)methyl]-3-(furan-2-ylmethyl)urea
CID 47177058
1-[(3-cyanophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]urea
CID 110936552
2-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 55062272
2-[2-[(3-cyanophenyl)methylcarbamoylamino]-2-oxoethoxy]acetic acid
CID 62312800
2-chloro-N-[(3-cyanophenyl)methylcarbamoyl]acetamide
CID 62313877
2-[(3-fluorophenyl)methylcarbamoylamino]acetic acid
CID 16780933
2-[(3-bromophenyl)methylcarbamoylamino]acetic acid
CID 16781261
(2R)-2-[(3-cyanophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 79010002
1-butan-2-yl-3-[(3-cyanophenyl)methyl]urea
CID 47216352

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanophenyl)methylcarbamoylamino]acetic acid?
The IUPAC name of 2-[(3-cyanophenyl)methylcarbamoylamino]acetic acid (CID 16795379) is 2-[(3-cyanophenyl)methylcarbamoylamino]acetic acid.
What is the SMILES notation for 2-[(3-cyanophenyl)methylcarbamoylamino]acetic acid?
The canonical SMILES for 2-[(3-cyanophenyl)methylcarbamoylamino]acetic acid is N#Cc1cccc(CNC(=O)NCC(=O)O)c1.
What is the InChIKey of 2-[(3-cyanophenyl)methylcarbamoylamino]acetic acid?
The InChIKey is VOEUITNNUBXPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c12-5-8-2-1-3-9(4-8)6-13-11(17)14-7-10(15)16/h1-4H,6-7H2,(H,15,16)(H2,13,14,17).
What are the key properties of 2-[(3-cyanophenyl)methylcarbamoylamino]acetic acid?
2-[(3-cyanophenyl)methylcarbamoylamino]acetic acid has a molecular weight of 233.23 g/mol, XLogP of 0.44, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanophenyl)methylcarbamoylamino]acetic acid is sourced from PubChem (CID 16795379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).