5-[(3-chloro-2-pyridinyl)sulfanyl]-2-ethyl-2-(propan-2-ylamino)pentanoic acid

C15H23ClN2O2S — CID 106807586

IUPAC5-[(3-chloro-2-pyridinyl)sulfanyl]-2-ethyl-2-(propan-2-ylamino)pentanoic acid
SMILESCCC(CCCSc1ncccc1Cl)(NC(C)C)C(=O)O
InChIInChI=1S/C15H23ClN2O2S/c1-4-15(14(19)20,18-11(2)3)8-6-10-21-13-12(16)7-5-9-17-13/h5,7,9,11,18H,4,6,8,10H2,1-3H3,(H,19,20)
InChIKeyJKAUDVVVHQAAHH-UHFFFAOYSA-N
MW330.88 g/mol
LogP3.84
Rot. Bonds9

About 5-[(3-chloro-2-pyridinyl)sulfanyl]-2-ethyl-2-(propan-2-ylamino)pentanoic acid

5-[(3-chloro-2-pyridinyl)sulfanyl]-2-ethyl-2-(propan-2-ylamino)pentanoic acid (PubChem CID 106807586) has the molecular formula C15H23ClN2O2S and a molecular weight of 330.88 g/mol. Its IUPAC name is 5-[(3-chloro-2-pyridinyl)sulfanyl]-2-ethyl-2-(propan-2-ylamino)pentanoic acid.

Molecular Properties

Compound Name5-[(3-chloro-2-pyridinyl)sulfanyl]-2-ethyl-2-(propan-2-ylamino)pentanoic acid
PubChem CID106807586
Molecular FormulaC15H23ClN2O2S
Molecular Weight330.88 g/mol
Exact Mass330.12
IUPAC Name5-[(3-chloro-2-pyridinyl)sulfanyl]-2-ethyl-2-(propan-2-ylamino)pentanoic acid
SMILESCCC(CCCSc1ncccc1Cl)(NC(C)C)C(=O)O
InChIInChI=1S/C15H23ClN2O2S/c1-4-15(14(19)20,18-11(2)3)8-6-10-21-13-12(16)7-5-9-17-13/h5,7,9,11,18H,4,6,8,10H2,1-3H3,(H,19,20)
InChIKeyJKAUDVVVHQAAHH-UHFFFAOYSA-N
XLogP3.84
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.88
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[(3-chloro-2-pyridinyl)sulfanyl]-2-ethyl-2-(propan-2-ylamino)pentanoic acid with MolForge

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Related Compounds

S-pyridyl-ethyl cysteine
CID 129716728
Methyl 2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-3-methylpentanoate
CID 18209763
2-Amino-2-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]hexanoic acid
CID 61932569
2-Methyl-2-(methylamino)-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pentanoic acid
CID 61934016
2-Methyl-2-(methylamino)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoic acid
CID 61934210
2-(Ethylamino)-2-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoic acid
CID 61934211
2-Methyl-2-(propylamino)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid
CID 61935007
2-Methyl-2-(propan-2-ylamino)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid
CID 61935008
2-(Propylamino)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoic acid
CID 63035012
2-(Ethylamino)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoic acid
CID 63035192
2-(Methylamino)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoic acid
CID 63035549
2-(Propan-2-ylamino)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoic acid
CID 63035724

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-2-pyridinyl)sulfanyl]-2-ethyl-2-(propan-2-ylamino)pentanoic acid?
The IUPAC name of 5-[(3-chloro-2-pyridinyl)sulfanyl]-2-ethyl-2-(propan-2-ylamino)pentanoic acid (CID 106807586) is 5-[(3-chloro-2-pyridinyl)sulfanyl]-2-ethyl-2-(propan-2-ylamino)pentanoic acid.
What is the SMILES notation for 5-[(3-chloro-2-pyridinyl)sulfanyl]-2-ethyl-2-(propan-2-ylamino)pentanoic acid?
The canonical SMILES for 5-[(3-chloro-2-pyridinyl)sulfanyl]-2-ethyl-2-(propan-2-ylamino)pentanoic acid is CCC(CCCSc1ncccc1Cl)(NC(C)C)C(=O)O.
What is the InChIKey of 5-[(3-chloro-2-pyridinyl)sulfanyl]-2-ethyl-2-(propan-2-ylamino)pentanoic acid?
The InChIKey is JKAUDVVVHQAAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2S/c1-4-15(14(19)20,18-11(2)3)8-6-10-21-13-12(16)7-5-9-17-13/h5,7,9,11,18H,4,6,8,10H2,1-3H3,(H,19,20).
What are the key properties of 5-[(3-chloro-2-pyridinyl)sulfanyl]-2-ethyl-2-(propan-2-ylamino)pentanoic acid?
5-[(3-chloro-2-pyridinyl)sulfanyl]-2-ethyl-2-(propan-2-ylamino)pentanoic acid has a molecular weight of 330.88 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-2-pyridinyl)sulfanyl]-2-ethyl-2-(propan-2-ylamino)pentanoic acid is sourced from PubChem (CID 106807586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).