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

C13H14N4O4 — CID 107827471

IUPAC(2R)-4-amino-2-[(4-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid
SMILESN#Cc1ccc(CNC(=O)N[C@H](CC(N)=O)C(=O)O)cc1
InChIInChI=1S/C13H14N4O4/c14-6-8-1-3-9(4-2-8)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)/t10-/m1/s1
InChIKeyYKIOHSRABPTFBC-SNVBAGLBSA-N
MW290.28 g/mol
LogP-0.31
Rot. Bonds6

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

(2R)-4-amino-2-[(4-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid (PubChem CID 107827471) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is (2R)-4-amino-2-[(4-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-2-[(4-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid
PubChem CID107827471
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name(2R)-4-amino-2-[(4-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid
SMILESN#Cc1ccc(CNC(=O)N[C@H](CC(N)=O)C(=O)O)cc1
InChIInChI=1S/C13H14N4O4/c14-6-8-1-3-9(4-2-8)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)/t10-/m1/s1
InChIKeyYKIOHSRABPTFBC-SNVBAGLBSA-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

4-amino-2-[(3-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 62315154
(2S)-2-[(4-cyanophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 55053951
4-amino-2-(benzylcarbamoylamino)-4-oxobutanoic acid
CID 61183397
(2S)-4-amino-2-[(4-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63715060
4-amino-2-[(4-chlorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 61192320
(2R)-2-[(4-cyanophenyl)methylcarbamoylamino]-4-methylpentanoic acid
CID 78987435
4-amino-4-oxo-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid
CID 63244227
4-amino-2-(furan-3-ylmethylcarbamoylamino)-4-oxobutanoic acid
CID 103997783
(2R)-4-amino-2-(furan-3-ylmethylcarbamoylamino)-4-oxobutanoic acid
CID 114005867
(2S)-4-amino-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63719043
1-[(4-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47216081
(2S)-4-amino-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63717193

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-[(4-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-2-[(4-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid (CID 107827471) is (2R)-4-amino-2-[(4-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-2-[(4-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-2-[(4-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid is N#Cc1ccc(CNC(=O)N[C@H](CC(N)=O)C(=O)O)cc1.
What is the InChIKey of (2R)-4-amino-2-[(4-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid?
The InChIKey is YKIOHSRABPTFBC-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H14N4O4/c14-6-8-1-3-9(4-2-8)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)/t10-/m1/s1.
What are the key properties of (2R)-4-amino-2-[(4-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid?
(2R)-4-amino-2-[(4-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 (2R)-4-amino-2-[(4-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 107827471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).