(2R)-2-[[(2-cyanophenyl)-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid

C15H19N3O3 — CID 103928188

IUPAC(2R)-2-[[(2-cyanophenyl)-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid
SMILESCN(C(=O)N[C@@H](C(=O)O)C(C)(C)C)c1ccccc1C#N
InChIInChI=1S/C15H19N3O3/c1-15(2,3)12(13(19)20)17-14(21)18(4)11-8-6-5-7-10(11)9-16/h5-8,12H,1-4H3,(H,17,21)(H,19,20)/t12-/m0/s1
InChIKeyACDQSRYKWQVZJZ-LBPRGKRZSA-N
MW289.33 g/mol
LogP2.20
Rot. Bonds3

About (2R)-2-[[(2-cyanophenyl)-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid

(2R)-2-[[(2-cyanophenyl)-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 103928188) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is (2R)-2-[[(2-cyanophenyl)-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2-cyanophenyl)-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid
PubChem CID103928188
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name(2R)-2-[[(2-cyanophenyl)-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid
SMILESCN(C(=O)N[C@@H](C(=O)O)C(C)(C)C)c1ccccc1C#N
InChIInChI=1S/C15H19N3O3/c1-15(2,3)12(13(19)20)17-14(21)18(4)11-8-6-5-7-10(11)9-16/h5-8,12H,1-4H3,(H,17,21)(H,19,20)/t12-/m0/s1
InChIKeyACDQSRYKWQVZJZ-LBPRGKRZSA-N
XLogP2.20
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[(2-cyanophenyl)-methylcarbamoyl]amino]pentanoic acid
CID 107567318
(2R)-2-[(2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103927534
2-[[(3-hydroxyphenyl)-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid
CID 107737147
methyl 2-(2-cyano-N-methylanilino)-2-oxoacetate
CID 112617468
(2S)-2-[[tert-butyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
CID 46737712
1-(2-cyanophenyl)-1-methyl-3-(4-sulfamoylphenyl)urea
CID 123439376
2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
CID 63228224
4-amino-N-(2-cyanophenyl)-N-methylbenzamide
CID 54296865
4-amino-N-(2-cyanophenyl)-N,3-dimethylbutanamide
CID 81079299
3-[2-cyano-N-[2-(dimethylamino)ethyl]anilino]propanoic acid
CID 82319824
2-(2-cyanophenyl)sulfanyl-3-methylbutanoic acid
CID 105355329
2-(aminomethyl)-N-(2-cyanophenyl)-2-ethyl-N-methylbutanamide
CID 115432690

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2-cyanophenyl)-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2R)-2-[[(2-cyanophenyl)-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid (CID 103928188) is (2R)-2-[[(2-cyanophenyl)-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2R)-2-[[(2-cyanophenyl)-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2R)-2-[[(2-cyanophenyl)-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid is CN(C(=O)N[C@@H](C(=O)O)C(C)(C)C)c1ccccc1C#N.
What is the InChIKey of (2R)-2-[[(2-cyanophenyl)-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is ACDQSRYKWQVZJZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-15(2,3)12(13(19)20)17-14(21)18(4)11-8-6-5-7-10(11)9-16/h5-8,12H,1-4H3,(H,17,21)(H,19,20)/t12-/m0/s1.
What are the key properties of (2R)-2-[[(2-cyanophenyl)-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid?
(2R)-2-[[(2-cyanophenyl)-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 289.33 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2-cyanophenyl)-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 103928188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).