(2S)-3,3-dimethyl-2-[(2-propan-2-ylphenyl)carbamoylamino]butanoic acid

C16H24N2O3 — CID 61182098

IUPAC(2S)-3,3-dimethyl-2-[(2-propan-2-ylphenyl)carbamoylamino]butanoic acid
SMILESCC(C)c1ccccc1NC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C16H24N2O3/c1-10(2)11-8-6-7-9-12(11)17-15(21)18-13(14(19)20)16(3,4)5/h6-10,13H,1-5H3,(H,19,20)(H2,17,18,21)/t13-/m1/s1
InChIKeyQWLDUFZYAJYMLR-CYBMUJFWSA-N
MW292.38 g/mol
LogP3.43
Rot. Bonds4

About (2S)-3,3-dimethyl-2-[(2-propan-2-ylphenyl)carbamoylamino]butanoic acid

(2S)-3,3-dimethyl-2-[(2-propan-2-ylphenyl)carbamoylamino]butanoic acid (PubChem CID 61182098) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[(2-propan-2-ylphenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[(2-propan-2-ylphenyl)carbamoylamino]butanoic acid
PubChem CID61182098
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name(2S)-3,3-dimethyl-2-[(2-propan-2-ylphenyl)carbamoylamino]butanoic acid
SMILESCC(C)c1ccccc1NC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C16H24N2O3/c1-10(2)11-8-6-7-9-12(11)17-15(21)18-13(14(19)20)16(3,4)5/h6-10,13H,1-5H3,(H,19,20)(H2,17,18,21)/t13-/m1/s1
InChIKeyQWLDUFZYAJYMLR-CYBMUJFWSA-N
XLogP3.43
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-3-methyl-2-[(2-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 28508833
3,3-dimethyl-2-[(2-methylphenyl)carbamoylamino]butanoic acid
CID 61196857
(2R)-2-[(2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103927534
2,3-dimethyl-4-oxo-4-(2-propan-2-ylanilino)butanoic acid
CID 103496084
(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)-4-amino-4-oxo-2-[(2-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 107825672
1-(2,3-dimethylphenyl)-3-(2-propan-2-ylphenyl)urea
CID 108991425
(2R)-3,3-dimethyl-2-[(2,3,4-trifluorophenyl)carbamoylamino]butanoic acid
CID 103927487
2-[(2,5-dimethylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61200592
(2S)-3,3-dimethyl-2-[[(1S)-1-naphthalen-1-ylethyl]carbamoylamino]butanoic acid
CID 69229055
1-[1-(4-fluorophenyl)ethyl]-3-(2-propan-2-ylphenyl)urea
CID 47032089

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[(2-propan-2-ylphenyl)carbamoylamino]butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-[(2-propan-2-ylphenyl)carbamoylamino]butanoic acid (CID 61182098) is (2S)-3,3-dimethyl-2-[(2-propan-2-ylphenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[(2-propan-2-ylphenyl)carbamoylamino]butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-[(2-propan-2-ylphenyl)carbamoylamino]butanoic acid is CC(C)c1ccccc1NC(=O)N[C@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-3,3-dimethyl-2-[(2-propan-2-ylphenyl)carbamoylamino]butanoic acid?
The InChIKey is QWLDUFZYAJYMLR-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-10(2)11-8-6-7-9-12(11)17-15(21)18-13(14(19)20)16(3,4)5/h6-10,13H,1-5H3,(H,19,20)(H2,17,18,21)/t13-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[(2-propan-2-ylphenyl)carbamoylamino]butanoic acid?
(2S)-3,3-dimethyl-2-[(2-propan-2-ylphenyl)carbamoylamino]butanoic acid has a molecular weight of 292.38 g/mol, XLogP of 3.43, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[(2-propan-2-ylphenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 61182098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).