(2S)-2-[(5-bromo-3-chloro-2-pyridinyl)amino]-3-methylbutanoic acid

C10H12BrClN2O2 — CID 122049570

IUPAC(2S)-2-[(5-bromo-3-chloro-2-pyridinyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](Nc1ncc(Br)cc1Cl)C(=O)O
InChIInChI=1S/C10H12BrClN2O2/c1-5(2)8(10(15)16)14-9-7(12)3-6(11)4-13-9/h3-5,8H,1-2H3,(H,13,14)(H,15,16)/t8-/m0/s1
InChIKeyLTCNDZUELCUFOD-QMMMGPOBSA-N
MW307.58 g/mol
LogP3.02
Rot. Bonds4

About (2S)-2-[(5-bromo-3-chloro-2-pyridinyl)amino]-3-methylbutanoic acid

(2S)-2-[(5-bromo-3-chloro-2-pyridinyl)amino]-3-methylbutanoic acid (PubChem CID 122049570) has the molecular formula C10H12BrClN2O2 and a molecular weight of 307.58 g/mol. Its IUPAC name is (2S)-2-[(5-bromo-3-chloro-2-pyridinyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-bromo-3-chloro-2-pyridinyl)amino]-3-methylbutanoic acid
PubChem CID122049570
Molecular FormulaC10H12BrClN2O2
Molecular Weight307.58 g/mol
Exact Mass305.98
IUPAC Name(2S)-2-[(5-bromo-3-chloro-2-pyridinyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](Nc1ncc(Br)cc1Cl)C(=O)O
InChIInChI=1S/C10H12BrClN2O2/c1-5(2)8(10(15)16)14-9-7(12)3-6(11)4-13-9/h3-5,8H,1-2H3,(H,13,14)(H,15,16)/t8-/m0/s1
InChIKeyLTCNDZUELCUFOD-QMMMGPOBSA-N
XLogP3.02
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.58
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(3-chloro-5-nitro-2-pyridinyl)amino]-3-methylbutanoic acid
CID 120964337
2-[(5-bromo-3-chloro-2-pyridinyl)amino]propanamide
CID 103582387
5-bromo-3-chloro-N-(2-methylpentan-3-yl)pyridin-2-amine
CID 103582444
2-[(5-bromo-3-chloro-2-pyridinyl)amino]-N-(2-methylpropyl)propanamide
CID 103582611
5-bromo-3-chloro-N-(1-chloropropan-2-yl)pyridin-2-amine
CID 103584101
5-bromo-N-but-3-yn-2-yl-3-chloropyridin-2-amine
CID 103582656
5-bromo-3-chloro-N-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]pyridin-2-amine
CID 124681252
methyl 2-[(5-bromo-3-methyl-2-pyridinyl)amino]-3-methylbutanoate
CID 79718493
5-bromo-3-chloro-N-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]pyridin-2-amine
CID 124681216
2-[(5-bromo-3-fluoro-2-pyridinyl)amino]-3-methylbutanamide
CID 106345901
(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-methylbutanoic acid
CID 55154383
(2S)-2-[(6-bromoquinazolin-4-yl)amino]-3-methylbutanoic acid
CID 725459

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-bromo-3-chloro-2-pyridinyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(5-bromo-3-chloro-2-pyridinyl)amino]-3-methylbutanoic acid (CID 122049570) is (2S)-2-[(5-bromo-3-chloro-2-pyridinyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(5-bromo-3-chloro-2-pyridinyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(5-bromo-3-chloro-2-pyridinyl)amino]-3-methylbutanoic acid is CC(C)[C@H](Nc1ncc(Br)cc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[(5-bromo-3-chloro-2-pyridinyl)amino]-3-methylbutanoic acid?
The InChIKey is LTCNDZUELCUFOD-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H12BrClN2O2/c1-5(2)8(10(15)16)14-9-7(12)3-6(11)4-13-9/h3-5,8H,1-2H3,(H,13,14)(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-2-[(5-bromo-3-chloro-2-pyridinyl)amino]-3-methylbutanoic acid?
(2S)-2-[(5-bromo-3-chloro-2-pyridinyl)amino]-3-methylbutanoic acid has a molecular weight of 307.58 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-bromo-3-chloro-2-pyridinyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 122049570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).