(2S)-2-[(3-benzoylsulfanyl-2-oxopropanoyl)amino]propanoic acid

C13H13NO5S — CID 126726084

IUPAC(2S)-2-[(3-benzoylsulfanyl-2-oxopropanoyl)amino]propanoic acid
SMILESC[C@H](NC(=O)C(=O)CSC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C13H13NO5S/c1-8(12(17)18)14-11(16)10(15)7-20-13(19)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,14,16)(H,17,18)/t8-/m0/s1
InChIKeyFGGKFHHTWVWMTD-QMMMGPOBSA-N
MW295.32 g/mol
LogP0.72
Rot. Bonds6

About (2S)-2-[(3-benzoylsulfanyl-2-oxopropanoyl)amino]propanoic acid

(2S)-2-[(3-benzoylsulfanyl-2-oxopropanoyl)amino]propanoic acid (PubChem CID 126726084) has the molecular formula C13H13NO5S and a molecular weight of 295.32 g/mol. Its IUPAC name is (2S)-2-[(3-benzoylsulfanyl-2-oxopropanoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-benzoylsulfanyl-2-oxopropanoyl)amino]propanoic acid
PubChem CID126726084
Molecular FormulaC13H13NO5S
Molecular Weight295.32 g/mol
Exact Mass295.05
IUPAC Name(2S)-2-[(3-benzoylsulfanyl-2-oxopropanoyl)amino]propanoic acid
SMILESC[C@H](NC(=O)C(=O)CSC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C13H13NO5S/c1-8(12(17)18)14-11(16)10(15)7-20-13(19)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,14,16)(H,17,18)/t8-/m0/s1
InChIKeyFGGKFHHTWVWMTD-QMMMGPOBSA-N
XLogP0.72
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-benzoylsulfanyl-2-oxopropanoyl)amino]acetic acid;methane
CID 158374603
2-[[2,2-bis(benzoylsulfanyl)acetyl]amino]propanoic acid
CID 13322357
S-(3-methylbutyl) benzenecarbothioate
CID 23432719
(2S)-2-[(2-phenacylsulfanylacetyl)amino]propanoic acid
CID 119238424
2-[(3-oxo-3-phenylpropanoyl)amino]propanoic acid
CID 110465900
S-(2-acetamido-2-oxoethyl) benzenecarbothioate
CID 12837857
(2S)-2-[(2-benzamido-2-benzoylsulfanylacetyl)amino]propanoic acid
CID 18596175
S-[2-[[2-[(2-benzoylsulfanylacetyl)amino]-4-methyl-3-oxopentyl]amino]-2-oxoethyl] benzenecarbothioate
CID 118604279
2-[(4-methyl-2-oxopentanoyl)amino]propanoic acid
CID 85408558
(2S)-2-[[3-[[(1S)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid
CID 40571628
S-[2-(dimethylamino)propyl] benzenecarbothioate
CID 121014742
(2S)-2-[[(2R)-2,3-bis(benzoylsulfanyl)propanoyl]amino]-3-methylbutanoic acid
CID 54176724

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-benzoylsulfanyl-2-oxopropanoyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(3-benzoylsulfanyl-2-oxopropanoyl)amino]propanoic acid (CID 126726084) is (2S)-2-[(3-benzoylsulfanyl-2-oxopropanoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(3-benzoylsulfanyl-2-oxopropanoyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(3-benzoylsulfanyl-2-oxopropanoyl)amino]propanoic acid is C[C@H](NC(=O)C(=O)CSC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[(3-benzoylsulfanyl-2-oxopropanoyl)amino]propanoic acid?
The InChIKey is FGGKFHHTWVWMTD-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H13NO5S/c1-8(12(17)18)14-11(16)10(15)7-20-13(19)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,14,16)(H,17,18)/t8-/m0/s1.
What are the key properties of (2S)-2-[(3-benzoylsulfanyl-2-oxopropanoyl)amino]propanoic acid?
(2S)-2-[(3-benzoylsulfanyl-2-oxopropanoyl)amino]propanoic acid has a molecular weight of 295.32 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-benzoylsulfanyl-2-oxopropanoyl)amino]propanoic acid is sourced from PubChem (CID 126726084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).