(2R)-2-[(4-ethylphenyl)methylcarbamoylamino]-3,3-dimethylbutanoic acid

C16H24N2O3 — CID 106900425

IUPAC(2R)-2-[(4-ethylphenyl)methylcarbamoylamino]-3,3-dimethylbutanoic acid
SMILESCCc1ccc(CNC(=O)N[C@@H](C(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C16H24N2O3/c1-5-11-6-8-12(9-7-11)10-17-15(21)18-13(14(19)20)16(2,3)4/h6-9,13H,5,10H2,1-4H3,(H,19,20)(H2,17,18,21)/t13-/m0/s1
InChIKeyBHVSDCIZVOZDEN-ZDUSSCGKSA-N
MW292.38 g/mol
LogP2.55
Rot. Bonds5

About (2R)-2-[(4-ethylphenyl)methylcarbamoylamino]-3,3-dimethylbutanoic acid

(2R)-2-[(4-ethylphenyl)methylcarbamoylamino]-3,3-dimethylbutanoic acid (PubChem CID 106900425) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is (2R)-2-[(4-ethylphenyl)methylcarbamoylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-ethylphenyl)methylcarbamoylamino]-3,3-dimethylbutanoic acid
PubChem CID106900425
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name(2R)-2-[(4-ethylphenyl)methylcarbamoylamino]-3,3-dimethylbutanoic acid
SMILESCCc1ccc(CNC(=O)N[C@@H](C(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C16H24N2O3/c1-5-11-6-8-12(9-7-11)10-17-15(21)18-13(14(19)20)16(2,3)4/h6-9,13H,5,10H2,1-4H3,(H,19,20)(H2,17,18,21)/t13-/m0/s1
InChIKeyBHVSDCIZVOZDEN-ZDUSSCGKSA-N
XLogP2.55
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-3,3-dimethyl-2-[(4-methylphenyl)methylcarbamoylamino]butanoic acid
CID 61189588
(2S)-3,3-dimethyl-2-(pyridin-4-ylmethylcarbamoylamino)butanoic acid
CID 61194954
2-[(4-ethylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61190716
(2S)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 103995681
(2R)-2-[(4-ethylphenyl)methylcarbamoylamino]butanoic acid
CID 106900448
2-[(4-ethylphenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 106900478
(2S,3R)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-hydroxybutanoic acid
CID 106900426
(2S)-2-[3-(4-ethylphenyl)propanoylamino]-3,3-dimethylbutanoic acid
CID 61144373
2-(ethylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 43468018
(2R)-3,3-dimethyl-2-(2-phenylethylcarbamoylamino)butanoic acid
CID 103927529
2-[[(4-ethylphenyl)-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid
CID 62003824
2-[(2,4-difluorophenyl)methylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 62229449

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-ethylphenyl)methylcarbamoylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2R)-2-[(4-ethylphenyl)methylcarbamoylamino]-3,3-dimethylbutanoic acid (CID 106900425) is (2R)-2-[(4-ethylphenyl)methylcarbamoylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2R)-2-[(4-ethylphenyl)methylcarbamoylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2R)-2-[(4-ethylphenyl)methylcarbamoylamino]-3,3-dimethylbutanoic acid is CCc1ccc(CNC(=O)N[C@@H](C(=O)O)C(C)(C)C)cc1.
What is the InChIKey of (2R)-2-[(4-ethylphenyl)methylcarbamoylamino]-3,3-dimethylbutanoic acid?
The InChIKey is BHVSDCIZVOZDEN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-5-11-6-8-12(9-7-11)10-17-15(21)18-13(14(19)20)16(2,3)4/h6-9,13H,5,10H2,1-4H3,(H,19,20)(H2,17,18,21)/t13-/m0/s1.
What are the key properties of (2R)-2-[(4-ethylphenyl)methylcarbamoylamino]-3,3-dimethylbutanoic acid?
(2R)-2-[(4-ethylphenyl)methylcarbamoylamino]-3,3-dimethylbutanoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-ethylphenyl)methylcarbamoylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 106900425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).