2-(2-methylsulfinylethylcarbamoylamino)-4-phenylbutanoic acid

C14H20N2O4S — CID 114920604

IUPAC2-(2-methylsulfinylethylcarbamoylamino)-4-phenylbutanoic acid
SMILESCS(=O)CCNC(=O)NC(CCc1ccccc1)C(=O)O
InChIInChI=1S/C14H20N2O4S/c1-21(20)10-9-15-14(19)16-12(13(17)18)8-7-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyUKFABUXTMXLXMC-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.75
Rot. Bonds8

About 2-(2-methylsulfinylethylcarbamoylamino)-4-phenylbutanoic acid

2-(2-methylsulfinylethylcarbamoylamino)-4-phenylbutanoic acid (PubChem CID 114920604) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-(2-methylsulfinylethylcarbamoylamino)-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-(2-methylsulfinylethylcarbamoylamino)-4-phenylbutanoic acid
PubChem CID114920604
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name2-(2-methylsulfinylethylcarbamoylamino)-4-phenylbutanoic acid
SMILESCS(=O)CCNC(=O)NC(CCc1ccccc1)C(=O)O
InChIInChI=1S/C14H20N2O4S/c1-21(20)10-9-15-14(19)16-12(13(17)18)8-7-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyUKFABUXTMXLXMC-UHFFFAOYSA-N
XLogP0.75
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(2-methylsulfanylethylcarbamoylamino)-4-phenylbutanoic acid
CID 104983626
(2R)-2-(3-methylsulfinylpropylcarbamoylamino)-3-phenylpropanoic acid
CID 104902504
(2S)-2-(but-2-ynylcarbamoylamino)-4-phenylbutanoic acid
CID 104983645
(2S)-2-(2-methylprop-2-enylcarbamoylamino)-4-phenylbutanoic acid
CID 104983666
(2R)-4-methyl-2-(2-phenylethylcarbamoylamino)pentanoic acid
CID 78976234
(2S)-2-(pentan-3-ylcarbamoylamino)-4-phenylbutanoic acid
CID 104983577
2-[(2-amino-3-phenylpropanoyl)amino]-4-methylsulfinylbutanoic acid
CID 91746319
2-(but-3-yn-2-ylcarbamoylamino)-4-phenylbutanoic acid
CID 114920730
(2S)-2-(2,2-dimethylpropanoylamino)-4-phenylbutanoic acid
CID 104983118
(2S)-2-(cyclopropylcarbamoylamino)-4-phenylbutanoic acid
CID 104983243
(2S)-2-benzamido-4-phenylbutanoic acid
CID 22824842
(2S)-3-phenyl-2-(propylcarbamoylamino)propanoic acid
CID 2016664

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfinylethylcarbamoylamino)-4-phenylbutanoic acid?
The IUPAC name of 2-(2-methylsulfinylethylcarbamoylamino)-4-phenylbutanoic acid (CID 114920604) is 2-(2-methylsulfinylethylcarbamoylamino)-4-phenylbutanoic acid.
What is the SMILES notation for 2-(2-methylsulfinylethylcarbamoylamino)-4-phenylbutanoic acid?
The canonical SMILES for 2-(2-methylsulfinylethylcarbamoylamino)-4-phenylbutanoic acid is CS(=O)CCNC(=O)NC(CCc1ccccc1)C(=O)O.
What is the InChIKey of 2-(2-methylsulfinylethylcarbamoylamino)-4-phenylbutanoic acid?
The InChIKey is UKFABUXTMXLXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-21(20)10-9-15-14(19)16-12(13(17)18)8-7-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-(2-methylsulfinylethylcarbamoylamino)-4-phenylbutanoic acid?
2-(2-methylsulfinylethylcarbamoylamino)-4-phenylbutanoic acid has a molecular weight of 312.39 g/mol, XLogP of 0.75, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfinylethylcarbamoylamino)-4-phenylbutanoic acid is sourced from PubChem (CID 114920604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).