(E)-4-[(3-cyanophenyl)methylcarbamoylamino]but-2-enoic acid

C13H13N3O3 — CID 112746671

IUPAC(E)-4-[(3-cyanophenyl)methylcarbamoylamino]but-2-enoic acid
SMILESN#Cc1cccc(CNC(=O)NC/C=C/C(=O)O)c1
InChIInChI=1S/C13H13N3O3/c14-8-10-3-1-4-11(7-10)9-16-13(19)15-6-2-5-12(17)18/h1-5,7H,6,9H2,(H,17,18)(H2,15,16,19)/b5-2+
InChIKeyRRUSCHWIUCMFPM-GORDUTHDSA-N
MW259.27 g/mol
LogP1.00
Rot. Bonds5

About (E)-4-[(3-cyanophenyl)methylcarbamoylamino]but-2-enoic acid

(E)-4-[(3-cyanophenyl)methylcarbamoylamino]but-2-enoic acid (PubChem CID 112746671) has the molecular formula C13H13N3O3 and a molecular weight of 259.27 g/mol. Its IUPAC name is (E)-4-[(3-cyanophenyl)methylcarbamoylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(3-cyanophenyl)methylcarbamoylamino]but-2-enoic acid
PubChem CID112746671
Molecular FormulaC13H13N3O3
Molecular Weight259.27 g/mol
Exact Mass259.10
IUPAC Name(E)-4-[(3-cyanophenyl)methylcarbamoylamino]but-2-enoic acid
SMILESN#Cc1cccc(CNC(=O)NC/C=C/C(=O)O)c1
InChIInChI=1S/C13H13N3O3/c14-8-10-3-1-4-11(7-10)9-16-13(19)15-6-2-5-12(17)18/h1-5,7H,6,9H2,(H,17,18)(H2,15,16,19)/b5-2+
InChIKeyRRUSCHWIUCMFPM-GORDUTHDSA-N
XLogP1.00
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3-cyanophenyl)methylcarbamoylamino]acetic acid
CID 16795379
1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47186523
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-chloro-N-[(3-cyanophenyl)methylcarbamoyl]acetamide
CID 62313877
(2R)-2-[(3-cyanophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 79010002
4-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66002432
1-butan-2-yl-3-[(3-cyanophenyl)methyl]urea
CID 47216352
4-amino-2-[(3-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 62315154
2-[2-[(3-cyanophenyl)methylcarbamoylamino]-2-oxoethoxy]acetic acid
CID 62312800
N-[(3-cyanophenyl)methyl]butanamide
CID 47161651

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(3-cyanophenyl)methylcarbamoylamino]but-2-enoic acid?
The IUPAC name of (E)-4-[(3-cyanophenyl)methylcarbamoylamino]but-2-enoic acid (CID 112746671) is (E)-4-[(3-cyanophenyl)methylcarbamoylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[(3-cyanophenyl)methylcarbamoylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-[(3-cyanophenyl)methylcarbamoylamino]but-2-enoic acid is N#Cc1cccc(CNC(=O)NC/C=C/C(=O)O)c1.
What is the InChIKey of (E)-4-[(3-cyanophenyl)methylcarbamoylamino]but-2-enoic acid?
The InChIKey is RRUSCHWIUCMFPM-GORDUTHDSA-N. The full InChI is InChI=1S/C13H13N3O3/c14-8-10-3-1-4-11(7-10)9-16-13(19)15-6-2-5-12(17)18/h1-5,7H,6,9H2,(H,17,18)(H2,15,16,19)/b5-2+.
What are the key properties of (E)-4-[(3-cyanophenyl)methylcarbamoylamino]but-2-enoic acid?
(E)-4-[(3-cyanophenyl)methylcarbamoylamino]but-2-enoic acid has a molecular weight of 259.27 g/mol, XLogP of 1.00, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3-cyanophenyl)methylcarbamoylamino]but-2-enoic acid is sourced from PubChem (CID 112746671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).