(2S)-2-[(4-bromo-5-fluoro-2-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid

C14H18BrFN2O3 — CID 104877719

IUPAC(2S)-2-[(4-bromo-5-fluoro-2-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
SMILESCc1cc(Br)c(F)cc1NC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C14H18BrFN2O3/c1-7-5-8(15)9(16)6-10(7)17-13(21)18-11(12(19)20)14(2,3)4/h5-6,11H,1-4H3,(H,19,20)(H2,17,18,21)/t11-/m1/s1
InChIKeyYNGWZBBKLNOCCW-LLVKDONJSA-N
MW361.21 g/mol
LogP3.52
Rot. Bonds3

About (2S)-2-[(4-bromo-5-fluoro-2-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid

(2S)-2-[(4-bromo-5-fluoro-2-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid (PubChem CID 104877719) has the molecular formula C14H18BrFN2O3 and a molecular weight of 361.21 g/mol. Its IUPAC name is (2S)-2-[(4-bromo-5-fluoro-2-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-bromo-5-fluoro-2-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
PubChem CID104877719
Molecular FormulaC14H18BrFN2O3
Molecular Weight361.21 g/mol
Exact Mass360.05
IUPAC Name(2S)-2-[(4-bromo-5-fluoro-2-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
SMILESCc1cc(Br)c(F)cc1NC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C14H18BrFN2O3/c1-7-5-8(15)9(16)6-10(7)17-13(21)18-11(12(19)20)14(2,3)4/h5-6,11H,1-4H3,(H,19,20)(H2,17,18,21)/t11-/m1/s1
InChIKeyYNGWZBBKLNOCCW-LLVKDONJSA-N
XLogP3.52
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.21
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107629069
(2S)-2-[(4-bromo-5-fluoro-2-methylphenyl)carbamoylamino]-N,N-dimethylpropanamide
CID 119048778
2-[(2,5-dimethylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61200592
2-[(2,5-dibromophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61468055
(2S)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 107593230
2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61193488
(2R)-2-[(3-fluoro-4-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103927550
(2S)-2-[(3-fluoro-4-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61190553
(2R)-2-[(2-bromo-3-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103928212
(2R)-3,3-dimethyl-2-[(2,3,4-trifluorophenyl)carbamoylamino]butanoic acid
CID 103927487
(2R)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]pentanoic acid
CID 107593172
3,3-dimethyl-2-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid
CID 61185874

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromo-5-fluoro-2-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[(4-bromo-5-fluoro-2-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid (CID 104877719) is (2S)-2-[(4-bromo-5-fluoro-2-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[(4-bromo-5-fluoro-2-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[(4-bromo-5-fluoro-2-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid is Cc1cc(Br)c(F)cc1NC(=O)N[C@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-2-[(4-bromo-5-fluoro-2-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The InChIKey is YNGWZBBKLNOCCW-LLVKDONJSA-N. The full InChI is InChI=1S/C14H18BrFN2O3/c1-7-5-8(15)9(16)6-10(7)17-13(21)18-11(12(19)20)14(2,3)4/h5-6,11H,1-4H3,(H,19,20)(H2,17,18,21)/t11-/m1/s1.
What are the key properties of (2S)-2-[(4-bromo-5-fluoro-2-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
(2S)-2-[(4-bromo-5-fluoro-2-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid has a molecular weight of 361.21 g/mol, XLogP of 3.52, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromo-5-fluoro-2-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 104877719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).