4-amino-2-[(3-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid

C13H14N4O4 — CID 62315154

IUPAC4-amino-2-[(3-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid
SMILESN#Cc1cccc(CNC(=O)NC(CC(N)=O)C(=O)O)c1
InChIInChI=1S/C13H14N4O4/c14-6-8-2-1-3-9(4-8)7-16-13(21)17-10(12(19)20)5-11(15)18/h1-4,10H,5,7H2,(H2,15,18)(H,19,20)(H2,16,17,21)
InChIKeyCWEVTTOCGKHGKC-UHFFFAOYSA-N
MW290.28 g/mol
LogP-0.31
Rot. Bonds6

About 4-amino-2-[(3-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid

4-amino-2-[(3-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid (PubChem CID 62315154) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 4-amino-2-[(3-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[(3-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid
PubChem CID62315154
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name4-amino-2-[(3-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid
SMILESN#Cc1cccc(CNC(=O)NC(CC(N)=O)C(=O)O)c1
InChIInChI=1S/C13H14N4O4/c14-6-8-2-1-3-9(4-8)7-16-13(21)17-10(12(19)20)5-11(15)18/h1-4,10H,5,7H2,(H2,15,18)(H,19,20)(H2,16,17,21)
InChIKeyCWEVTTOCGKHGKC-UHFFFAOYSA-N
XLogP-0.31
TPSA145.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 55062272
(2R)-4-amino-2-[(4-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 107827471
4-amino-2-(benzylcarbamoylamino)-4-oxobutanoic acid
CID 61183397
(2R)-4-amino-2-[(3-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 107826029
1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47186523
(2R)-2-[(3-cyanophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 79010002
2-[(3-cyanophenyl)methylcarbamoylamino]acetic acid
CID 16795379
1-butan-2-yl-3-[(3-cyanophenyl)methyl]urea
CID 47216352
4-amino-2-[(4-chlorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 61192320
(2S)-4-amino-2-[(4-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63715060
(2R)-4-amino-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
CID 107820961
1-[(3-cyanophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]urea
CID 110936552

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(3-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[(3-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid (CID 62315154) is 4-amino-2-[(3-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[(3-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[(3-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid is N#Cc1cccc(CNC(=O)NC(CC(N)=O)C(=O)O)c1.
What is the InChIKey of 4-amino-2-[(3-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid?
The InChIKey is CWEVTTOCGKHGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c14-6-8-2-1-3-9(4-8)7-16-13(21)17-10(12(19)20)5-11(15)18/h1-4,10H,5,7H2,(H2,15,18)(H,19,20)(H2,16,17,21).
What are the key properties of 4-amino-2-[(3-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid?
4-amino-2-[(3-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid has a molecular weight of 290.28 g/mol, XLogP of -0.31, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(3-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 62315154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).