(2R)-3,3-dimethyl-2-(2-phenylethylcarbamoylamino)butanoic acid

C15H22N2O3 — CID 103927529

IUPAC(2R)-3,3-dimethyl-2-(2-phenylethylcarbamoylamino)butanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)NCCc1ccccc1)C(=O)O
InChIInChI=1S/C15H22N2O3/c1-15(2,3)12(13(18)19)17-14(20)16-10-9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1
InChIKeyCWBFZIMICHVJDD-LBPRGKRZSA-N
MW278.35 g/mol
LogP2.03
Rot. Bonds5

About (2R)-3,3-dimethyl-2-(2-phenylethylcarbamoylamino)butanoic acid

(2R)-3,3-dimethyl-2-(2-phenylethylcarbamoylamino)butanoic acid (PubChem CID 103927529) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is (2R)-3,3-dimethyl-2-(2-phenylethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-3,3-dimethyl-2-(2-phenylethylcarbamoylamino)butanoic acid
PubChem CID103927529
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(2R)-3,3-dimethyl-2-(2-phenylethylcarbamoylamino)butanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)NCCc1ccccc1)C(=O)O
InChIInChI=1S/C15H22N2O3/c1-15(2,3)12(13(18)19)17-14(20)16-10-9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1
InChIKeyCWBFZIMICHVJDD-LBPRGKRZSA-N
XLogP2.03
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-dimethyl-2-(3-phenylpropylcarbamoylamino)butanoic acid
CID 61205206
(2S)-3,3-dimethyl-2-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid
CID 61204039
(2R)-4-methyl-2-(2-phenylethylcarbamoylamino)pentanoic acid
CID 78976234
(2R)-2-(2-aminoethylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 103927689
methyl 3-methyl-2-(2-phenylethylcarbamoylamino)butanoate
CID 3952798
(2R)-2-[(4-ethylphenyl)methylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 106900425
(2S)-3,3-dimethyl-2-[(4-methylphenyl)methylcarbamoylamino]butanoic acid
CID 61189588
(2R)-3,3-dimethyl-2-(3-methylbutylcarbamoylamino)butanoic acid
CID 103927496
(2R)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 103928257
tert-butyl (2S)-3-phenyl-2-(2-phenylethylcarbamoylamino)propanoate
CID 71507126
(2S)-2-amino-3,3-dimethyl-N-(2-phenylethyl)butanamide;hydrochloride
CID 119670070
(2S)-3,3-dimethyl-2-(pyridin-4-ylmethylcarbamoylamino)butanoic acid
CID 61194954

Frequently Asked Questions

What is the IUPAC name of (2R)-3,3-dimethyl-2-(2-phenylethylcarbamoylamino)butanoic acid?
The IUPAC name of (2R)-3,3-dimethyl-2-(2-phenylethylcarbamoylamino)butanoic acid (CID 103927529) is (2R)-3,3-dimethyl-2-(2-phenylethylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2R)-3,3-dimethyl-2-(2-phenylethylcarbamoylamino)butanoic acid?
The canonical SMILES for (2R)-3,3-dimethyl-2-(2-phenylethylcarbamoylamino)butanoic acid is CC(C)(C)[C@@H](NC(=O)NCCc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-3,3-dimethyl-2-(2-phenylethylcarbamoylamino)butanoic acid?
The InChIKey is CWBFZIMICHVJDD-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-15(2,3)12(13(18)19)17-14(20)16-10-9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1.
What are the key properties of (2R)-3,3-dimethyl-2-(2-phenylethylcarbamoylamino)butanoic acid?
(2R)-3,3-dimethyl-2-(2-phenylethylcarbamoylamino)butanoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,3-dimethyl-2-(2-phenylethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 103927529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).