(2S)-3-methyl-2-[[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-diene-1-carbonyl]amino]butanoic acid;sulfane

C15H20N2O3S2 — CID 158470289

IUPAC(2S)-3-methyl-2-[[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-diene-1-carbonyl]amino]butanoic acid;sulfane
SMILESCc1nc(C2=CCC(C(=O)N[C@H](C(=O)O)C(C)C)=C2)cs1.S
InChIInChI=1S/C15H18N2O3S.H2S/c1-8(2)13(15(19)20)17-14(18)11-5-4-10(6-11)12-7-21-9(3)16-12;/h4,6-8,13H,5H2,1-3H3,(H,17,18)(H,19,20);1H2/t13-;/m0./s1
InChIKeyHGGOOWKUUIZAQZ-ZOWNYOTGSA-N
MW340.47 g/mol
LogP2.50
Rot. Bonds5

About (2S)-3-methyl-2-[[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-diene-1-carbonyl]amino]butanoic acid;sulfane

(2S)-3-methyl-2-[[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-diene-1-carbonyl]amino]butanoic acid;sulfane (PubChem CID 158470289) has the molecular formula C15H20N2O3S2 and a molecular weight of 340.47 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-diene-1-carbonyl]amino]butanoic acid;sulfane.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-diene-1-carbonyl]amino]butanoic acid;sulfane
PubChem CID158470289
Molecular FormulaC15H20N2O3S2
Molecular Weight340.47 g/mol
Exact Mass340.09
IUPAC Name(2S)-3-methyl-2-[[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-diene-1-carbonyl]amino]butanoic acid;sulfane
SMILESCc1nc(C2=CCC(C(=O)N[C@H](C(=O)O)C(C)C)=C2)cs1.S
InChIInChI=1S/C15H18N2O3S.H2S/c1-8(2)13(15(19)20)17-14(18)11-5-4-10(6-11)12-7-21-9(3)16-12;/h4,6-8,13H,5H2,1-3H3,(H,17,18)(H,19,20);1H2/t13-;/m0./s1
InChIKeyHGGOOWKUUIZAQZ-ZOWNYOTGSA-N
XLogP2.50
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-diene-1-carbonyl]amino]butanoic acid;sulfane?
The IUPAC name of (2S)-3-methyl-2-[[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-diene-1-carbonyl]amino]butanoic acid;sulfane (CID 158470289) is (2S)-3-methyl-2-[[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-diene-1-carbonyl]amino]butanoic acid;sulfane.
What is the SMILES notation for (2S)-3-methyl-2-[[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-diene-1-carbonyl]amino]butanoic acid;sulfane?
The canonical SMILES for (2S)-3-methyl-2-[[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-diene-1-carbonyl]amino]butanoic acid;sulfane is Cc1nc(C2=CCC(C(=O)N[C@H](C(=O)O)C(C)C)=C2)cs1.S.
What is the InChIKey of (2S)-3-methyl-2-[[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-diene-1-carbonyl]amino]butanoic acid;sulfane?
The InChIKey is HGGOOWKUUIZAQZ-ZOWNYOTGSA-N. The full InChI is InChI=1S/C15H18N2O3S.H2S/c1-8(2)13(15(19)20)17-14(18)11-5-4-10(6-11)12-7-21-9(3)16-12;/h4,6-8,13H,5H2,1-3H3,(H,17,18)(H,19,20);1H2/t13-;/m0./s1.
What are the key properties of (2S)-3-methyl-2-[[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-diene-1-carbonyl]amino]butanoic acid;sulfane?
(2S)-3-methyl-2-[[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-diene-1-carbonyl]amino]butanoic acid;sulfane has a molecular weight of 340.47 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-diene-1-carbonyl]amino]butanoic acid;sulfane is sourced from PubChem (CID 158470289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).