methyl (2S)-2-[[2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanylacetyl]amino]-3-methylbutanoate

C16H23NO4S — CID 102420408

IUPACmethyl (2S)-2-[[2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanylacetyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)CSCCC(=O)C1C=CC=C1)C(C)C
InChIInChI=1S/C16H23NO4S/c1-11(2)15(16(20)21-3)17-14(19)10-22-9-8-13(18)12-6-4-5-7-12/h4-7,11-12,15H,8-10H2,1-3H3,(H,17,19)/t15-/m0/s1
InChIKeyCVGVCMNTZCWBNK-HNNXBMFYSA-N
MW325.43 g/mol
LogP1.73
Rot. Bonds9

About methyl (2S)-2-[[2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanylacetyl]amino]-3-methylbutanoate

methyl (2S)-2-[[2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanylacetyl]amino]-3-methylbutanoate (PubChem CID 102420408) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanylacetyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanylacetyl]amino]-3-methylbutanoate
PubChem CID102420408
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Namemethyl (2S)-2-[[2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanylacetyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)CSCCC(=O)C1C=CC=C1)C(C)C
InChIInChI=1S/C16H23NO4S/c1-11(2)15(16(20)21-3)17-14(19)10-22-9-8-13(18)12-6-4-5-7-12/h4-7,11-12,15H,8-10H2,1-3H3,(H,17,19)/t15-/m0/s1
InChIKeyCVGVCMNTZCWBNK-HNNXBMFYSA-N
XLogP1.73
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanylacetyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

2-[2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]sulfanylacetic acid
CID 104569338
2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanyl-N-[4-[[2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanylacetyl]amino]phenyl]acetamide
CID 102420404
methyl (2S)-2-[[6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoyl]amino]-3-methylbutanoate
CID 177496792
(2S)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylbutanoic acid
CID 61137493
methyl (2S)-2-(3-bromopropanoylamino)-3-methylbutanoate
CID 25199247
2-(3-methylbutylsulfanyl)-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 107752798
methyl 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-methylbutanoate
CID 43408320
methyl (2S)-3-methyl-2-[(2-piperidin-4-ylsulfanylacetyl)amino]butanoate
CID 104940371
methyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-methylbutanoate
CID 43404111
methyl 2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-3-methylbutanoate
CID 43406395
methyl (2S)-2-(6-aminohexanoylamino)-3-methylbutanoate
CID 43707609
methyl 3-methyl-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoate
CID 78914945

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanylacetyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanylacetyl]amino]-3-methylbutanoate (CID 102420408) is methyl (2S)-2-[[2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanylacetyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanylacetyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanylacetyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)CSCCC(=O)C1C=CC=C1)C(C)C.
What is the InChIKey of methyl (2S)-2-[[2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanylacetyl]amino]-3-methylbutanoate?
The InChIKey is CVGVCMNTZCWBNK-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-11(2)15(16(20)21-3)17-14(19)10-22-9-8-13(18)12-6-4-5-7-12/h4-7,11-12,15H,8-10H2,1-3H3,(H,17,19)/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanylacetyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanylacetyl]amino]-3-methylbutanoate has a molecular weight of 325.43 g/mol, XLogP of 1.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanylacetyl]amino]-3-methylbutanoate is sourced from PubChem (CID 102420408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).