4-methylsulfanyl-2-(1-phenylpropan-2-ylcarbamoylamino)butanoic acid

C15H22N2O3S — CID 63010780

IUPAC4-methylsulfanyl-2-(1-phenylpropan-2-ylcarbamoylamino)butanoic acid
SMILESCSCCC(NC(=O)NC(C)Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H22N2O3S/c1-11(10-12-6-4-3-5-7-12)16-15(20)17-13(14(18)19)8-9-21-2/h3-7,11,13H,8-10H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyAVWWLDSZSJVSKY-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.12
Rot. Bonds8

About 4-methylsulfanyl-2-(1-phenylpropan-2-ylcarbamoylamino)butanoic acid

4-methylsulfanyl-2-(1-phenylpropan-2-ylcarbamoylamino)butanoic acid (PubChem CID 63010780) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 4-methylsulfanyl-2-(1-phenylpropan-2-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-(1-phenylpropan-2-ylcarbamoylamino)butanoic acid
PubChem CID63010780
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name4-methylsulfanyl-2-(1-phenylpropan-2-ylcarbamoylamino)butanoic acid
SMILESCSCCC(NC(=O)NC(C)Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H22N2O3S/c1-11(10-12-6-4-3-5-7-12)16-15(20)17-13(14(18)19)8-9-21-2/h3-7,11,13H,8-10H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyAVWWLDSZSJVSKY-UHFFFAOYSA-N
XLogP2.12
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methylpentan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 61198592
2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 78985510
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-(propan-2-ylcarbamoylamino)butanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 10577155
methyl 4-methylsulfanyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate
CID 3849240
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 2282515
(2R)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 2282517
2-(hexan-2-ylcarbamoylamino)-3-phenylpropanoic acid
CID 62201005
(2R)-2-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 104910637
3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18234046
(2R)-4-methylsulfanyl-2-(1-thiophen-2-ylethylcarbamoylamino)butanoic acid
CID 104909910
(2S)-2-[[(2S)-4-methylsulfanyl-2-[(3-methyl-2-sulfanylbutanoyl)amino]butanoyl]amino]-3-phenylpropanoic acid
CID 54155722
2-[[4-methylsulfanyl-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]butanoyl]amino]-3-phenylpropanoic acid
CID 54155721

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-(1-phenylpropan-2-ylcarbamoylamino)butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-(1-phenylpropan-2-ylcarbamoylamino)butanoic acid (CID 63010780) is 4-methylsulfanyl-2-(1-phenylpropan-2-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-(1-phenylpropan-2-ylcarbamoylamino)butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-(1-phenylpropan-2-ylcarbamoylamino)butanoic acid is CSCCC(NC(=O)NC(C)Cc1ccccc1)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-(1-phenylpropan-2-ylcarbamoylamino)butanoic acid?
The InChIKey is AVWWLDSZSJVSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-11(10-12-6-4-3-5-7-12)16-15(20)17-13(14(18)19)8-9-21-2/h3-7,11,13H,8-10H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 4-methylsulfanyl-2-(1-phenylpropan-2-ylcarbamoylamino)butanoic acid?
4-methylsulfanyl-2-(1-phenylpropan-2-ylcarbamoylamino)butanoic acid has a molecular weight of 310.42 g/mol, XLogP of 2.12, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-(1-phenylpropan-2-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 63010780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).