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

C12H15BrN2O3 — CID 28979309

IUPAC(2R,3S)-2-[(5-bromopyridine-3-carbonyl)amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@@H](NC(=O)c1cncc(Br)c1)C(=O)O
InChIInChI=1S/C12H15BrN2O3/c1-3-7(2)10(12(17)18)15-11(16)8-4-9(13)6-14-5-8/h4-7,10H,3H2,1-2H3,(H,15,16)(H,17,18)/t7-,10+/m0/s1
InChIKeyOQVNJVSIPVUOLL-OIBJUYFYSA-N
MW315.17 g/mol
LogP2.07
Rot. Bonds5

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

(2R,3S)-2-[(5-bromopyridine-3-carbonyl)amino]-3-methylpentanoic acid (PubChem CID 28979309) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is (2R,3S)-2-[(5-bromopyridine-3-carbonyl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-[(5-bromopyridine-3-carbonyl)amino]-3-methylpentanoic acid
PubChem CID28979309
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name(2R,3S)-2-[(5-bromopyridine-3-carbonyl)amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@@H](NC(=O)c1cncc(Br)c1)C(=O)O
InChIInChI=1S/C12H15BrN2O3/c1-3-7(2)10(12(17)18)15-11(16)8-4-9(13)6-14-5-8/h4-7,10H,3H2,1-2H3,(H,15,16)(H,17,18)/t7-,10+/m0/s1
InChIKeyOQVNJVSIPVUOLL-OIBJUYFYSA-N
XLogP2.07
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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
2-[(3,5-dibromobenzoyl)amino]-3-methylpentanoic acid
CID 114022455
(2R)-2-[(5-bromopyridine-3-carbonyl)amino]propanoic acid
CID 28979301
5-bromo-N-(3-hydroxybutan-2-yl)pyridine-3-carboxamide
CID 131048375
2-[(5-bromopyridine-3-carbonyl)amino]pentanoic acid
CID 43630361
5-bromo-N-(1-methylsulfanylpropan-2-yl)pyridine-3-carboxamide
CID 115636073
5-bromo-N-(5-methylhexan-2-yl)pyridine-3-carboxamide
CID 60628143
2-[(3,5-dihydroxybenzoyl)amino]-3-methylpentanoic acid
CID 107702327
(2R)-2-[(5-bromopyridine-3-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 113353006
(2S)-2-[(3,5-difluorobenzoyl)amino]-3-methylpentanoic acid
CID 61172002
N-(1-amino-3-methylbutan-2-yl)-5-bromopyridine-3-carboxamide
CID 65191624
5-bromo-N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]pyridine-3-carboxamide
CID 8750450

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(5-bromopyridine-3-carbonyl)amino]-3-methylpentanoic acid?
The IUPAC name of (2R,3S)-2-[(5-bromopyridine-3-carbonyl)amino]-3-methylpentanoic acid (CID 28979309) is (2R,3S)-2-[(5-bromopyridine-3-carbonyl)amino]-3-methylpentanoic acid.
What is the SMILES notation for (2R,3S)-2-[(5-bromopyridine-3-carbonyl)amino]-3-methylpentanoic acid?
The canonical SMILES for (2R,3S)-2-[(5-bromopyridine-3-carbonyl)amino]-3-methylpentanoic acid is CC[C@H](C)[C@@H](NC(=O)c1cncc(Br)c1)C(=O)O.
What is the InChIKey of (2R,3S)-2-[(5-bromopyridine-3-carbonyl)amino]-3-methylpentanoic acid?
The InChIKey is OQVNJVSIPVUOLL-OIBJUYFYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-3-7(2)10(12(17)18)15-11(16)8-4-9(13)6-14-5-8/h4-7,10H,3H2,1-2H3,(H,15,16)(H,17,18)/t7-,10+/m0/s1.
What are the key properties of (2R,3S)-2-[(5-bromopyridine-3-carbonyl)amino]-3-methylpentanoic acid?
(2R,3S)-2-[(5-bromopyridine-3-carbonyl)amino]-3-methylpentanoic acid has a molecular weight of 315.17 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(5-bromopyridine-3-carbonyl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 28979309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).