2-[(2S)-2-benzamidopropanoyl]sulfanylpropanoic acid

C13H15NO4S — CID 57080428

IUPAC2-[(2S)-2-benzamidopropanoyl]sulfanylpropanoic acid
SMILESCC(SC(=O)[C@H](C)NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C13H15NO4S/c1-8(13(18)19-9(2)12(16)17)14-11(15)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,14,15)(H,16,17)/t8-,9?/m0/s1
InChIKeyZWNWWNCNMZXLEN-IENPIDJESA-N
MW281.33 g/mol
LogP1.54
Rot. Bonds5

About 2-[(2S)-2-benzamidopropanoyl]sulfanylpropanoic acid

2-[(2S)-2-benzamidopropanoyl]sulfanylpropanoic acid (PubChem CID 57080428) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 2-[(2S)-2-benzamidopropanoyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[(2S)-2-benzamidopropanoyl]sulfanylpropanoic acid
PubChem CID57080428
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name2-[(2S)-2-benzamidopropanoyl]sulfanylpropanoic acid
SMILESCC(SC(=O)[C@H](C)NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C13H15NO4S/c1-8(13(18)19-9(2)12(16)17)14-11(15)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,14,15)(H,16,17)/t8-,9?/m0/s1
InChIKeyZWNWWNCNMZXLEN-IENPIDJESA-N
XLogP1.54
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;N-(4-methyl-3-oxopentan-2-yl)benzamide
CID 168983006
N-[(2S)-1-amino-1-oxopropan-2-yl]benzamide
CID 12859609
(2R)-2-(2-benzamidoacetyl)sulfanylpropanoic acid
CID 2733148
2-[[4-(1-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid
CID 4130949
(2R)-2-[[4-[[(1R)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid
CID 40571784
N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]benzamide
CID 42909871
N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]benzamide
CID 68732786
methyl (2S)-2-benzamidopropanoate
CID 6364617
N-[(2R)-1-hydrazinyl-1-oxopropan-2-yl]benzamide
CID 673653
N-[(2S)-1-[2-[[(2S)-2-benzamidopropanoyl]amino]ethylamino]-1-oxopropan-2-yl]benzamide
CID 71491153
(2S)-2-[[3-[[(1S)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid
CID 40571628
(2S)-2-benzamido-3-phenylbutanoic acid
CID 18652423

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-benzamidopropanoyl]sulfanylpropanoic acid?
The IUPAC name of 2-[(2S)-2-benzamidopropanoyl]sulfanylpropanoic acid (CID 57080428) is 2-[(2S)-2-benzamidopropanoyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[(2S)-2-benzamidopropanoyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[(2S)-2-benzamidopropanoyl]sulfanylpropanoic acid is CC(SC(=O)[C@H](C)NC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of 2-[(2S)-2-benzamidopropanoyl]sulfanylpropanoic acid?
The InChIKey is ZWNWWNCNMZXLEN-IENPIDJESA-N. The full InChI is InChI=1S/C13H15NO4S/c1-8(13(18)19-9(2)12(16)17)14-11(15)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,14,15)(H,16,17)/t8-,9?/m0/s1.
What are the key properties of 2-[(2S)-2-benzamidopropanoyl]sulfanylpropanoic acid?
2-[(2S)-2-benzamidopropanoyl]sulfanylpropanoic acid has a molecular weight of 281.33 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-benzamidopropanoyl]sulfanylpropanoic acid is sourced from PubChem (CID 57080428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).