3-methylbutan-2-one;2-(2-methylpropanoylamino)-3-phenyl-3-sulfanylpropanoic acid

C18H27NO4S — CID 162160697

IUPAC3-methylbutan-2-one;2-(2-methylpropanoylamino)-3-phenyl-3-sulfanylpropanoic acid
SMILESCC(=O)C(C)C.CC(C)C(=O)NC(C(=O)O)C(S)c1ccccc1
InChIInChI=1S/C13H17NO3S.C5H10O/c1-8(2)12(15)14-10(13(16)17)11(18)9-6-4-3-5-7-9;1-4(2)5(3)6/h3-8,10-11,18H,1-2H3,(H,14,15)(H,16,17);4H,1-3H3
InChIKeyZMKZFTMXERLPGV-UHFFFAOYSA-N
MW353.48 g/mol
LogP3.11
Rot. Bonds6

About 3-methylbutan-2-one;2-(2-methylpropanoylamino)-3-phenyl-3-sulfanylpropanoic acid

3-methylbutan-2-one;2-(2-methylpropanoylamino)-3-phenyl-3-sulfanylpropanoic acid (PubChem CID 162160697) has the molecular formula C18H27NO4S and a molecular weight of 353.48 g/mol. Its IUPAC name is 3-methylbutan-2-one;2-(2-methylpropanoylamino)-3-phenyl-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name3-methylbutan-2-one;2-(2-methylpropanoylamino)-3-phenyl-3-sulfanylpropanoic acid
PubChem CID162160697
Molecular FormulaC18H27NO4S
Molecular Weight353.48 g/mol
Exact Mass353.17
IUPAC Name3-methylbutan-2-one;2-(2-methylpropanoylamino)-3-phenyl-3-sulfanylpropanoic acid
SMILESCC(=O)C(C)C.CC(C)C(=O)NC(C(=O)O)C(S)c1ccccc1
InChIInChI=1S/C13H17NO3S.C5H10O/c1-8(2)12(15)14-10(13(16)17)11(18)9-6-4-3-5-7-9;1-4(2)5(3)6/h3-8,10-11,18H,1-2H3,(H,14,15)(H,16,17);4H,1-3H3
InChIKeyZMKZFTMXERLPGV-UHFFFAOYSA-N
XLogP3.11
TPSA83.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-oxo-2-[phenyl(sulfanyl)methyl]butanoic acid
CID 56995833
N-benzhydryl-2-sulfanylpropanamide
CID 107022267
(2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-3-phenylbutanoic acid
CID 176961834
2-acetamido-3-phenylbutanoic acid
CID 14036079
3-amino-4-phenyl-4-sulfanylbutan-2-one
CID 159734825
(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenyl-3-sulfanylpropanoic acid
CID 135021468
2-methyl-N-[(S)-(2-methylphenyl)-phenylmethyl]propanamide
CID 100583680
(2S)-2-benzamido-3-phenylbutanoic acid
CID 18652423
N-[(4-methoxyphenyl)-phenylmethyl]-2-methylpropanamide
CID 46419913
N-[(1R)-3-methyl-2-oxo-1-phenylbutyl]acetamide
CID 59237081
(2S)-2-[[2-(carbamoylamino)-2-phenylacetyl]amino]-3-methylbutanoic acid
CID 61136132
(2S)-2-[[(2R)-2-[[2-(hydroxyamino)-2-phenylacetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
CID 141214061

Frequently Asked Questions

What is the IUPAC name of 3-methylbutan-2-one;2-(2-methylpropanoylamino)-3-phenyl-3-sulfanylpropanoic acid?
The IUPAC name of 3-methylbutan-2-one;2-(2-methylpropanoylamino)-3-phenyl-3-sulfanylpropanoic acid (CID 162160697) is 3-methylbutan-2-one;2-(2-methylpropanoylamino)-3-phenyl-3-sulfanylpropanoic acid.
What is the SMILES notation for 3-methylbutan-2-one;2-(2-methylpropanoylamino)-3-phenyl-3-sulfanylpropanoic acid?
The canonical SMILES for 3-methylbutan-2-one;2-(2-methylpropanoylamino)-3-phenyl-3-sulfanylpropanoic acid is CC(=O)C(C)C.CC(C)C(=O)NC(C(=O)O)C(S)c1ccccc1.
What is the InChIKey of 3-methylbutan-2-one;2-(2-methylpropanoylamino)-3-phenyl-3-sulfanylpropanoic acid?
The InChIKey is ZMKZFTMXERLPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S.C5H10O/c1-8(2)12(15)14-10(13(16)17)11(18)9-6-4-3-5-7-9;1-4(2)5(3)6/h3-8,10-11,18H,1-2H3,(H,14,15)(H,16,17);4H,1-3H3.
What are the key properties of 3-methylbutan-2-one;2-(2-methylpropanoylamino)-3-phenyl-3-sulfanylpropanoic acid?
3-methylbutan-2-one;2-(2-methylpropanoylamino)-3-phenyl-3-sulfanylpropanoic acid has a molecular weight of 353.48 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-one;2-(2-methylpropanoylamino)-3-phenyl-3-sulfanylpropanoic acid is sourced from PubChem (CID 162160697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).