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

C14H17N3O3 — CID 103927534

IUPAC(2R)-2-[(2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)Nc1ccccc1C#N)C(=O)O
InChIInChI=1S/C14H17N3O3/c1-14(2,3)11(12(18)19)17-13(20)16-10-7-5-4-6-9(10)8-15/h4-7,11H,1-3H3,(H,18,19)(H2,16,17,20)/t11-/m0/s1
InChIKeyVSSRJZCXOVQMMA-NSHDSACASA-N
MW275.31 g/mol
LogP2.18
Rot. Bonds3

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

(2R)-2-[(2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid (PubChem CID 103927534) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is (2R)-2-[(2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
PubChem CID103927534
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name(2R)-2-[(2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)Nc1ccccc1C#N)C(=O)O
InChIInChI=1S/C14H17N3O3/c1-14(2,3)11(12(18)19)17-13(20)16-10-7-5-4-6-9(10)8-15/h4-7,11H,1-3H3,(H,18,19)(H2,16,17,20)/t11-/m0/s1
InChIKeyVSSRJZCXOVQMMA-NSHDSACASA-N
XLogP2.18
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 64918941
(2R)-2-[(5-bromo-2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107799852
3,3-dimethyl-2-[(2-methylphenyl)carbamoylamino]butanoic acid
CID 61196857
(2S)-3,3-dimethyl-2-[(2-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 61182098
1-(2-cyanophenyl)-3-pentan-3-ylurea
CID 108888228
2-[(2-cyanophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 61229493
(2R)-2-[[(2-cyanophenyl)-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid
CID 103928188
N,N'-bis(2-cyanophenyl)-2,2-dimethylpropanediamide
CID 108970151
(2R)-2-[(3-chloro-2-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103927583
2-[(2-bromo-3-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103480819
(2R)-N-(2-cyanophenyl)-2-phenylsulfanylpropanamide
CID 2501567
2-[(2-cyanophenyl)carbamoylamino]benzoic acid
CID 61189461

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2R)-2-[(2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid (CID 103927534) is (2R)-2-[(2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2R)-2-[(2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2R)-2-[(2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid is CC(C)(C)[C@@H](NC(=O)Nc1ccccc1C#N)C(=O)O.
What is the InChIKey of (2R)-2-[(2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The InChIKey is VSSRJZCXOVQMMA-NSHDSACASA-N. The full InChI is InChI=1S/C14H17N3O3/c1-14(2,3)11(12(18)19)17-13(20)16-10-7-5-4-6-9(10)8-15/h4-7,11H,1-3H3,(H,18,19)(H2,16,17,20)/t11-/m0/s1.
What are the key properties of (2R)-2-[(2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
(2R)-2-[(2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid has a molecular weight of 275.31 g/mol, XLogP of 2.18, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 103927534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).