2-[(3-cyanophenyl)carbamoylamino]-4-methoxybutanoic acid

C13H15N3O4 — CID 62478436

IUPAC2-[(3-cyanophenyl)carbamoylamino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)Nc1cccc(C#N)c1)C(=O)O
InChIInChI=1S/C13H15N3O4/c1-20-6-5-11(12(17)18)16-13(19)15-10-4-2-3-9(7-10)8-14/h2-4,7,11H,5-6H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyCLHQDVINGUQWBR-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.17
Rot. Bonds6

About 2-[(3-cyanophenyl)carbamoylamino]-4-methoxybutanoic acid

2-[(3-cyanophenyl)carbamoylamino]-4-methoxybutanoic acid (PubChem CID 62478436) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-[(3-cyanophenyl)carbamoylamino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[(3-cyanophenyl)carbamoylamino]-4-methoxybutanoic acid
PubChem CID62478436
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name2-[(3-cyanophenyl)carbamoylamino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)Nc1cccc(C#N)c1)C(=O)O
InChIInChI=1S/C13H15N3O4/c1-20-6-5-11(12(17)18)16-13(19)15-10-4-2-3-9(7-10)8-14/h2-4,7,11H,5-6H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyCLHQDVINGUQWBR-UHFFFAOYSA-N
XLogP1.17
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-cyanophenyl)carbamoylamino]hexanoic acid
CID 43469991
4-methoxy-2-[(3-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 62480410
1-butan-2-yl-3-(3-cyanophenyl)urea
CID 42928067
1-(3-cyanophenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 79023685
2-[(3-ethynylphenyl)carbamoylamino]hexanoic acid
CID 61188195
2-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methoxybutanoic acid
CID 82683479
1-(3-cyanophenyl)-3-(3-oxobutan-2-yl)urea
CID 64993876
1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
CID 11101346
2-[(3-fluorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81077248
2-[(3-ethylphenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81086104
1-(3-cyanophenyl)-3-pent-1-yn-3-ylurea
CID 103578284
(2S)-2-[(3-acetamidophenyl)carbamoylamino]pentanoic acid
CID 107566022

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanophenyl)carbamoylamino]-4-methoxybutanoic acid?
The IUPAC name of 2-[(3-cyanophenyl)carbamoylamino]-4-methoxybutanoic acid (CID 62478436) is 2-[(3-cyanophenyl)carbamoylamino]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[(3-cyanophenyl)carbamoylamino]-4-methoxybutanoic acid?
The canonical SMILES for 2-[(3-cyanophenyl)carbamoylamino]-4-methoxybutanoic acid is COCCC(NC(=O)Nc1cccc(C#N)c1)C(=O)O.
What is the InChIKey of 2-[(3-cyanophenyl)carbamoylamino]-4-methoxybutanoic acid?
The InChIKey is CLHQDVINGUQWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-20-6-5-11(12(17)18)16-13(19)15-10-4-2-3-9(7-10)8-14/h2-4,7,11H,5-6H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[(3-cyanophenyl)carbamoylamino]-4-methoxybutanoic acid?
2-[(3-cyanophenyl)carbamoylamino]-4-methoxybutanoic acid has a molecular weight of 277.28 g/mol, XLogP of 1.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanophenyl)carbamoylamino]-4-methoxybutanoic acid is sourced from PubChem (CID 62478436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).