(2R)-2-acetamido-3-[(3-carbamoylphenyl)methylsulfinyl]propanoic acid

C13H16N2O5S — CID 107775553

IUPAC(2R)-2-acetamido-3-[(3-carbamoylphenyl)methylsulfinyl]propanoic acid
SMILESCC(=O)N[C@@H](CS(=O)Cc1cccc(C(N)=O)c1)C(=O)O
InChIInChI=1S/C13H16N2O5S/c1-8(16)15-11(13(18)19)7-21(20)6-9-3-2-4-10(5-9)12(14)17/h2-5,11H,6-7H2,1H3,(H2,14,17)(H,15,16)(H,18,19)/t11-,21?/m0/s1
InChIKeyGOFLGBQCIMKTOX-QHIQZGGMSA-N
MW312.35 g/mol
LogP-0.38
Rot. Bonds7

About (2R)-2-acetamido-3-[(3-carbamoylphenyl)methylsulfinyl]propanoic acid

(2R)-2-acetamido-3-[(3-carbamoylphenyl)methylsulfinyl]propanoic acid (PubChem CID 107775553) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[(3-carbamoylphenyl)methylsulfinyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[(3-carbamoylphenyl)methylsulfinyl]propanoic acid
PubChem CID107775553
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name(2R)-2-acetamido-3-[(3-carbamoylphenyl)methylsulfinyl]propanoic acid
SMILESCC(=O)N[C@@H](CS(=O)Cc1cccc(C(N)=O)c1)C(=O)O
InChIInChI=1S/C13H16N2O5S/c1-8(16)15-11(13(18)19)7-21(20)6-9-3-2-4-10(5-9)12(14)17/h2-5,11H,6-7H2,1H3,(H2,14,17)(H,15,16)(H,18,19)/t11-,21?/m0/s1
InChIKeyGOFLGBQCIMKTOX-QHIQZGGMSA-N
XLogP-0.38
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetamido-3-benzylsulfinylpropanoic acid
CID 64583710
2-acetamido-3-[(3-nitrophenyl)methylsulfinyl]propanoic acid
CID 107768625
(2R)-2-acetamido-3-[(4-methylphenyl)methylsulfinyl]propanoic acid
CID 107775459
2-acetamido-3-[(4-cyanophenyl)methylsulfinyl]propanoic acid
CID 107768787
(2S)-2-acetamido-3-(3-acetylphenyl)propanoic acid
CID 167735603
2-acetamido-3-[(2-methylphenyl)methylsulfinyl]propanoic acid
CID 64583534
2-acetamido-3-[(2-chlorophenyl)methylsulfinyl]propanoic acid
CID 103289187
2-acetamido-3-(2-amino-2-oxoethyl)sulfinylpropanoic acid
CID 107768598
2-acetamido-3-[(5-chloro-2-fluorophenyl)methylsulfinyl]propanoic acid
CID 107768743
(2S)-2-amino-5-[[(1R)-2-benzylsulfinyl-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 101372373
3-[(3-fluorophenyl)methylsulfinyl]-2-methylpropanoic acid
CID 64916747
2-acetamido-3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid
CID 107768693

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[(3-carbamoylphenyl)methylsulfinyl]propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[(3-carbamoylphenyl)methylsulfinyl]propanoic acid (CID 107775553) is (2R)-2-acetamido-3-[(3-carbamoylphenyl)methylsulfinyl]propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[(3-carbamoylphenyl)methylsulfinyl]propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[(3-carbamoylphenyl)methylsulfinyl]propanoic acid is CC(=O)N[C@@H](CS(=O)Cc1cccc(C(N)=O)c1)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[(3-carbamoylphenyl)methylsulfinyl]propanoic acid?
The InChIKey is GOFLGBQCIMKTOX-QHIQZGGMSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-8(16)15-11(13(18)19)7-21(20)6-9-3-2-4-10(5-9)12(14)17/h2-5,11H,6-7H2,1H3,(H2,14,17)(H,15,16)(H,18,19)/t11-,21?/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[(3-carbamoylphenyl)methylsulfinyl]propanoic acid?
(2R)-2-acetamido-3-[(3-carbamoylphenyl)methylsulfinyl]propanoic acid has a molecular weight of 312.35 g/mol, XLogP of -0.38, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[(3-carbamoylphenyl)methylsulfinyl]propanoic acid is sourced from PubChem (CID 107775553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).