4-[(5-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoic acid

C14H21ClN2O2S — CID 64705170

IUPAC4-[(5-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoic acid
SMILESCC(C)NC(C)(CC(C)Sc1ccc(Cl)cn1)C(=O)O
InChIInChI=1S/C14H21ClN2O2S/c1-9(2)17-14(4,13(18)19)7-10(3)20-12-6-5-11(15)8-16-12/h5-6,8-10,17H,7H2,1-4H3,(H,18,19)
InChIKeyBRNFFYRFGUNMAE-UHFFFAOYSA-N
MW316.85 g/mol
LogP3.45
Rot. Bonds7

About 4-[(5-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoic acid

4-[(5-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoic acid (PubChem CID 64705170) has the molecular formula C14H21ClN2O2S and a molecular weight of 316.85 g/mol. Its IUPAC name is 4-[(5-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoic acid.

Molecular Properties

Compound Name4-[(5-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoic acid
PubChem CID64705170
Molecular FormulaC14H21ClN2O2S
Molecular Weight316.85 g/mol
Exact Mass316.10
IUPAC Name4-[(5-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoic acid
SMILESCC(C)NC(C)(CC(C)Sc1ccc(Cl)cn1)C(=O)O
InChIInChI=1S/C14H21ClN2O2S/c1-9(2)17-14(4,13(18)19)7-10(3)20-12-6-5-11(15)8-16-12/h5-6,8-10,17H,7H2,1-4H3,(H,18,19)
InChIKeyBRNFFYRFGUNMAE-UHFFFAOYSA-N
XLogP3.45
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.85
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(5-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(methylamino)pentanoic acid
CID 64703368
4-[(5-chloro-2-pyridinyl)sulfanyl]-2-(cyclopropylamino)-2-methylpentanoic acid
CID 64704367
4-[(5-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(methylamino)pentanamide
CID 64703761
2-methyl-2-(methylamino)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pentanoic acid
CID 64711456
2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)pentanoic acid
CID 64709872
2-methyl-2-(propan-2-ylamino)-4-pyridin-2-ylsulfanylpentanamide
CID 64709128
4-(2,4-dimethylphenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 64709700
2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylpentanamide
CID 64704753
4-(4-chloropyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 64703087
2-[(5-chloropyridine-2-carbonyl)amino]-2-methylbutanoic acid
CID 79793461
methyl 4-[(3-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoate
CID 64703569
2-[(5-chloro-2-pyridinyl)sulfanyl]-2-fluoroacetic acid
CID 79357437

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoic acid?
The IUPAC name of 4-[(5-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoic acid (CID 64705170) is 4-[(5-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoic acid.
What is the SMILES notation for 4-[(5-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoic acid?
The canonical SMILES for 4-[(5-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoic acid is CC(C)NC(C)(CC(C)Sc1ccc(Cl)cn1)C(=O)O.
What is the InChIKey of 4-[(5-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoic acid?
The InChIKey is BRNFFYRFGUNMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2S/c1-9(2)17-14(4,13(18)19)7-10(3)20-12-6-5-11(15)8-16-12/h5-6,8-10,17H,7H2,1-4H3,(H,18,19).
What are the key properties of 4-[(5-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoic acid?
4-[(5-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoic acid has a molecular weight of 316.85 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoic acid is sourced from PubChem (CID 64705170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).