(2R)-2-(2-benzamidoacetyl)sulfanylpropanoic acid

C12H13NO4S — CID 2733148

IUPAC(2R)-2-(2-benzamidoacetyl)sulfanylpropanoic acid
SMILESC[C@@H](SC(=O)CNC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C12H13NO4S/c1-8(12(16)17)18-10(14)7-13-11(15)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,15)(H,16,17)/t8-/m1/s1
InChIKeyVGTLUSISELTJKM-MRVPVSSYSA-N
MW267.31 g/mol
LogP1.15
Rot. Bonds5

About (2R)-2-(2-benzamidoacetyl)sulfanylpropanoic acid

(2R)-2-(2-benzamidoacetyl)sulfanylpropanoic acid (PubChem CID 2733148) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is (2R)-2-(2-benzamidoacetyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-(2-benzamidoacetyl)sulfanylpropanoic acid
PubChem CID2733148
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name(2R)-2-(2-benzamidoacetyl)sulfanylpropanoic acid
SMILESC[C@@H](SC(=O)CNC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C12H13NO4S/c1-8(12(16)17)18-10(14)7-13-11(15)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,15)(H,16,17)/t8-/m1/s1
InChIKeyVGTLUSISELTJKM-MRVPVSSYSA-N
XLogP1.15
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.15
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

(2S)-2-[(2-benzamidoacetyl)amino]-3-methylbutanoic acid
CID 11054996
2-[(2S)-2-benzamidopropanoyl]sulfanylpropanoic acid
CID 57080428
2-[(2-benzamidoacetyl)amino]propanedioic acid
CID 44626300
2-benzamidoacetic acid;hydrofluoride
CID 174760685
N-[2-[[(2R)-2-hydroxypropyl]amino]-2-oxoethyl]benzamide
CID 83031754
N-(6-methyl-2,5-dioxoheptyl)benzamide
CID 171414098
N-ethylbenzamide
CID 160772566
2-[[6-amino-2-[(2-benzamidoacetyl)amino]hexanoyl]amino]-3-methylbutanoic acid
CID 78480818
(2S)-2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695696
N-[2-[3-(methylamino)propylamino]-2-oxoethyl]benzamide;hydrochloride
CID 119432544
3-[(2-benzamidoacetyl)-ethylamino]-2-methylpropanoic acid
CID 62825581
N-[2-[[2-[4-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]butylamino]-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 101335616

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-benzamidoacetyl)sulfanylpropanoic acid?
The IUPAC name of (2R)-2-(2-benzamidoacetyl)sulfanylpropanoic acid (CID 2733148) is (2R)-2-(2-benzamidoacetyl)sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-(2-benzamidoacetyl)sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-(2-benzamidoacetyl)sulfanylpropanoic acid is C[C@@H](SC(=O)CNC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-(2-benzamidoacetyl)sulfanylpropanoic acid?
The InChIKey is VGTLUSISELTJKM-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-8(12(16)17)18-10(14)7-13-11(15)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,15)(H,16,17)/t8-/m1/s1.
What are the key properties of (2R)-2-(2-benzamidoacetyl)sulfanylpropanoic acid?
(2R)-2-(2-benzamidoacetyl)sulfanylpropanoic acid has a molecular weight of 267.31 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-benzamidoacetyl)sulfanylpropanoic acid is sourced from PubChem (CID 2733148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).