methyl (3S)-3-[[(2S)-2-methylbutanoyl]amino]thiolane-3-carboxylate

C11H19NO3S — CID 97246767

IUPACmethyl (3S)-3-[[(2S)-2-methylbutanoyl]amino]thiolane-3-carboxylate
SMILESCC[C@H](C)C(=O)N[C@]1(C(=O)OC)CCSC1
InChIInChI=1S/C11H19NO3S/c1-4-8(2)9(13)12-11(10(14)15-3)5-6-16-7-11/h8H,4-7H2,1-3H3,(H,12,13)/t8-,11+/m0/s1
InChIKeyJMPFGYHPOJUCDQ-GZMMTYOYSA-N
MW245.34 g/mol
LogP1.20
Rot. Bonds4

About methyl (3S)-3-[[(2S)-2-methylbutanoyl]amino]thiolane-3-carboxylate

methyl (3S)-3-[[(2S)-2-methylbutanoyl]amino]thiolane-3-carboxylate (PubChem CID 97246767) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is methyl (3S)-3-[[(2S)-2-methylbutanoyl]amino]thiolane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-[[(2S)-2-methylbutanoyl]amino]thiolane-3-carboxylate
PubChem CID97246767
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Namemethyl (3S)-3-[[(2S)-2-methylbutanoyl]amino]thiolane-3-carboxylate
SMILESCC[C@H](C)C(=O)N[C@]1(C(=O)OC)CCSC1
InChIInChI=1S/C11H19NO3S/c1-4-8(2)9(13)12-11(10(14)15-3)5-6-16-7-11/h8H,4-7H2,1-3H3,(H,12,13)/t8-,11+/m0/s1
InChIKeyJMPFGYHPOJUCDQ-GZMMTYOYSA-N
XLogP1.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(butan-2-ylamino)thiolane-3-carboxylate
CID 61023768
3-(2-methoxypropanoylamino)thiolane-3-carboxylic acid
CID 115910263
methyl 4-(propan-2-ylamino)thiane-4-carboxylate
CID 61317383
4-(2,3-dimethylpentanoylamino)thiane-4-carboxylic acid
CID 120531248
methyl 3-(propylamino)thiane-3-carboxylate
CID 62873112
methyl 4-[[4-[[(2S)-butan-2-yl]sulfamoyl]benzoyl]amino]thiane-4-carboxylate
CID 97095748
ethyl 3-(ethylamino)thiolane-3-carboxylate
CID 60788380
methyl N-[1-(2-methylbutanoyl)cyclopentyl]carbamate
CID 130410398
3-[(3-methoxy-2-methylpropyl)amino]thiolane-3-carboxylic acid
CID 114993797
2-ethyl-N-[(3-methoxythiolan-3-yl)methyl]butanamide
CID 90584234
1-(3-acetylthiolan-3-yl)-3-methylpentan-2-one
CID 143853770
3-(2-methylbutanoylamino)oxolane-3-carboxylic acid
CID 64888643

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[(2S)-2-methylbutanoyl]amino]thiolane-3-carboxylate?
The IUPAC name of methyl (3S)-3-[[(2S)-2-methylbutanoyl]amino]thiolane-3-carboxylate (CID 97246767) is methyl (3S)-3-[[(2S)-2-methylbutanoyl]amino]thiolane-3-carboxylate.
What is the SMILES notation for methyl (3S)-3-[[(2S)-2-methylbutanoyl]amino]thiolane-3-carboxylate?
The canonical SMILES for methyl (3S)-3-[[(2S)-2-methylbutanoyl]amino]thiolane-3-carboxylate is CC[C@H](C)C(=O)N[C@]1(C(=O)OC)CCSC1.
What is the InChIKey of methyl (3S)-3-[[(2S)-2-methylbutanoyl]amino]thiolane-3-carboxylate?
The InChIKey is JMPFGYHPOJUCDQ-GZMMTYOYSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-4-8(2)9(13)12-11(10(14)15-3)5-6-16-7-11/h8H,4-7H2,1-3H3,(H,12,13)/t8-,11+/m0/s1.
What are the key properties of methyl (3S)-3-[[(2S)-2-methylbutanoyl]amino]thiolane-3-carboxylate?
methyl (3S)-3-[[(2S)-2-methylbutanoyl]amino]thiolane-3-carboxylate has a molecular weight of 245.34 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[[(2S)-2-methylbutanoyl]amino]thiolane-3-carboxylate is sourced from PubChem (CID 97246767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).