(2R)-2-[(5-bromopyridine-3-carbonyl)amino]-3,3-dimethylbutanoic acid

C12H15BrN2O3 — CID 113353006

IUPAC(2R)-2-[(5-bromopyridine-3-carbonyl)amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)c1cncc(Br)c1)C(=O)O
InChIInChI=1S/C12H15BrN2O3/c1-12(2,3)9(11(17)18)15-10(16)7-4-8(13)6-14-5-7/h4-6,9H,1-3H3,(H,15,16)(H,17,18)/t9-/m0/s1
InChIKeyKPPXCAVLNBNFRW-VIFPVBQESA-N
MW315.17 g/mol
LogP2.07
Rot. Bonds3

About (2R)-2-[(5-bromopyridine-3-carbonyl)amino]-3,3-dimethylbutanoic acid

(2R)-2-[(5-bromopyridine-3-carbonyl)amino]-3,3-dimethylbutanoic acid (PubChem CID 113353006) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is (2R)-2-[(5-bromopyridine-3-carbonyl)amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(5-bromopyridine-3-carbonyl)amino]-3,3-dimethylbutanoic acid
PubChem CID113353006
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name(2R)-2-[(5-bromopyridine-3-carbonyl)amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)c1cncc(Br)c1)C(=O)O
InChIInChI=1S/C12H15BrN2O3/c1-12(2,3)9(11(17)18)15-10(16)7-4-8(13)6-14-5-7/h4-6,9H,1-3H3,(H,15,16)(H,17,18)/t9-/m0/s1
InChIKeyKPPXCAVLNBNFRW-VIFPVBQESA-N
XLogP2.07
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(5-bromopyridine-3-carbonyl)amino]-3-methylbutanoic acid
CID 28979295
(2R)-2-[(5-bromopyridine-3-carbonyl)amino]propanoic acid
CID 28979301
(2S)-2-[(3-bromobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61143086
2-[(5-bromopyridine-3-carbonyl)amino]pentanoic acid
CID 43630361
5-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)pyridine-3-carboxamide
CID 106355742
(2R,3S)-2-[(5-bromopyridine-3-carbonyl)amino]-3-methylpentanoic acid
CID 28979309
5-bromo-N-(3-hydroxybutan-2-yl)pyridine-3-carboxamide
CID 131048375
N-(1-amino-3-methylbutan-2-yl)-5-bromopyridine-3-carboxamide
CID 65191624
(2R)-2-[(3-bromo-5-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103926545
5-bromo-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]pyridine-3-carboxamide
CID 113407759
5-bromo-N-(5-methylhexan-2-yl)pyridine-3-carboxamide
CID 60628143
5-bromo-N-(1-methylsulfanylpropan-2-yl)pyridine-3-carboxamide
CID 115636073

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-bromopyridine-3-carbonyl)amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2R)-2-[(5-bromopyridine-3-carbonyl)amino]-3,3-dimethylbutanoic acid (CID 113353006) is (2R)-2-[(5-bromopyridine-3-carbonyl)amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2R)-2-[(5-bromopyridine-3-carbonyl)amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2R)-2-[(5-bromopyridine-3-carbonyl)amino]-3,3-dimethylbutanoic acid is CC(C)(C)[C@@H](NC(=O)c1cncc(Br)c1)C(=O)O.
What is the InChIKey of (2R)-2-[(5-bromopyridine-3-carbonyl)amino]-3,3-dimethylbutanoic acid?
The InChIKey is KPPXCAVLNBNFRW-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-12(2,3)9(11(17)18)15-10(16)7-4-8(13)6-14-5-7/h4-6,9H,1-3H3,(H,15,16)(H,17,18)/t9-/m0/s1.
What are the key properties of (2R)-2-[(5-bromopyridine-3-carbonyl)amino]-3,3-dimethylbutanoic acid?
(2R)-2-[(5-bromopyridine-3-carbonyl)amino]-3,3-dimethylbutanoic acid has a molecular weight of 315.17 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-bromopyridine-3-carbonyl)amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 113353006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).