(2R)-2-acetamido-3-(1-phenylpropan-2-ylsulfanyl)propanoic acid

C14H19NO3S — CID 118063122

IUPAC(2R)-2-acetamido-3-(1-phenylpropan-2-ylsulfanyl)propanoic acid
SMILESCC(=O)N[C@@H](CSC(C)Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO3S/c1-10(8-12-6-4-3-5-7-12)19-9-13(14(17)18)15-11(2)16/h3-7,10,13H,8-9H2,1-2H3,(H,15,16)(H,17,18)/t10?,13-/m0/s1
InChIKeyMWRKYRYFLFRGLH-HQVZTVAUSA-N
MW281.38 g/mol
LogP1.94
Rot. Bonds7

About (2R)-2-acetamido-3-(1-phenylpropan-2-ylsulfanyl)propanoic acid

(2R)-2-acetamido-3-(1-phenylpropan-2-ylsulfanyl)propanoic acid (PubChem CID 118063122) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is (2R)-2-acetamido-3-(1-phenylpropan-2-ylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-(1-phenylpropan-2-ylsulfanyl)propanoic acid
PubChem CID118063122
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name(2R)-2-acetamido-3-(1-phenylpropan-2-ylsulfanyl)propanoic acid
SMILESCC(=O)N[C@@H](CSC(C)Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO3S/c1-10(8-12-6-4-3-5-7-12)19-9-13(14(17)18)15-11(2)16/h3-7,10,13H,8-9H2,1-2H3,(H,15,16)(H,17,18)/t10?,13-/m0/s1
InChIKeyMWRKYRYFLFRGLH-HQVZTVAUSA-N
XLogP1.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-acetamido-3-(benzyltrisulfanyl)propanoic acid
CID 88914982
2-acetamido-3-(benzyldisulfanyl)propanoic acid
CID 175403676
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
(2R)-2-acetamido-3-(4-hydroxybutan-2-ylsulfanyl)propanoic acid
CID 46780019
N-(4-methyl-3-oxo-1-phenylpentan-2-yl)acetamide
CID 19002966
(2S)-2-acetamido-3-[(2S)-4-hydroxybutan-2-yl]sulfanylpropanoic acid
CID 40642498
(2R)-2-acetamido-3-(3-phenylpropylsulfanyl)propanoic acid
CID 107774425
2-acetamido-3-(3-phenylpropanethioylsulfanyl)propanoic acid
CID 123713502
(2R)-2-[(2-acetamido-3-phenylpropanoyl)amino]pentanedioic acid
CID 173435460
2-acetamido-3-(4-oxo-4-pyridin-3-ylbutan-2-yl)sulfanylpropanoic acid
CID 71340844
2-acetamido-3-phenylpropanamide;ethane
CID 144643683
2-acetamido-3-benzylsulfinylpropanoic acid
CID 64583710

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-(1-phenylpropan-2-ylsulfanyl)propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-(1-phenylpropan-2-ylsulfanyl)propanoic acid (CID 118063122) is (2R)-2-acetamido-3-(1-phenylpropan-2-ylsulfanyl)propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-(1-phenylpropan-2-ylsulfanyl)propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-(1-phenylpropan-2-ylsulfanyl)propanoic acid is CC(=O)N[C@@H](CSC(C)Cc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-(1-phenylpropan-2-ylsulfanyl)propanoic acid?
The InChIKey is MWRKYRYFLFRGLH-HQVZTVAUSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-10(8-12-6-4-3-5-7-12)19-9-13(14(17)18)15-11(2)16/h3-7,10,13H,8-9H2,1-2H3,(H,15,16)(H,17,18)/t10?,13-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-(1-phenylpropan-2-ylsulfanyl)propanoic acid?
(2R)-2-acetamido-3-(1-phenylpropan-2-ylsulfanyl)propanoic acid has a molecular weight of 281.38 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-(1-phenylpropan-2-ylsulfanyl)propanoic acid is sourced from PubChem (CID 118063122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).