(2S)-2-hydroxy-3-[[3-(methylsulfanylmethyl)benzoyl]amino]propanoic acid

C12H15NO4S — CID 114006434

IUPAC(2S)-2-hydroxy-3-[[3-(methylsulfanylmethyl)benzoyl]amino]propanoic acid
SMILESCSCc1cccc(C(=O)NC[C@H](O)C(=O)O)c1
InChIInChI=1S/C12H15NO4S/c1-18-7-8-3-2-4-9(5-8)11(15)13-6-10(14)12(16)17/h2-5,10,14H,6-7H2,1H3,(H,13,15)(H,16,17)/t10-/m0/s1
InChIKeyCUCYEBZAONPPNS-JTQLQIEISA-N
MW269.32 g/mol
LogP0.72
Rot. Bonds6

About (2S)-2-hydroxy-3-[[3-(methylsulfanylmethyl)benzoyl]amino]propanoic acid

(2S)-2-hydroxy-3-[[3-(methylsulfanylmethyl)benzoyl]amino]propanoic acid (PubChem CID 114006434) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-[[3-(methylsulfanylmethyl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-[[3-(methylsulfanylmethyl)benzoyl]amino]propanoic acid
PubChem CID114006434
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name(2S)-2-hydroxy-3-[[3-(methylsulfanylmethyl)benzoyl]amino]propanoic acid
SMILESCSCc1cccc(C(=O)NC[C@H](O)C(=O)O)c1
InChIInChI=1S/C12H15NO4S/c1-18-7-8-3-2-4-9(5-8)11(15)13-6-10(14)12(16)17/h2-5,10,14H,6-7H2,1H3,(H,13,15)(H,16,17)/t10-/m0/s1
InChIKeyCUCYEBZAONPPNS-JTQLQIEISA-N
XLogP0.72
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-hydroxy-2-methylpropyl)-3-(methylsulfanylmethyl)benzamide
CID 65031487
N-ethyl-3-(methylsulfanylmethyl)benzamide
CID 60667675
N-(3-hydroxypentyl)-3-(methylsulfanylmethyl)benzamide
CID 115703473
(2R)-3-hydroxy-2-[[3-(methylsulfanylmethyl)benzoyl]amino]propanoic acid
CID 80749917
3-(methylsulfanylmethyl)-N-prop-2-enylbenzamide
CID 60667719
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(methylsulfanylmethyl)benzamide
CID 43045032
N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-3-(methylsulfanylmethyl)benzamide
CID 43060765
N-(2,2-difluoro-3-hydroxypropyl)-3-(methylsulfanylmethyl)benzamide
CID 104858070
(2S)-2-[[3-(methylsulfanylmethyl)benzoyl]amino]hexanoic acid
CID 107144300
3-(methylsulfanylmethyl)-N-phenylmethoxybenzamide
CID 30796114
N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-3-(methylsulfanylmethyl)benzamide
CID 9470598
N-[(2-chlorophenyl)methyl]-3-(methylsulfanylmethyl)benzamide
CID 9209764

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-[[3-(methylsulfanylmethyl)benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-[[3-(methylsulfanylmethyl)benzoyl]amino]propanoic acid (CID 114006434) is (2S)-2-hydroxy-3-[[3-(methylsulfanylmethyl)benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-[[3-(methylsulfanylmethyl)benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-[[3-(methylsulfanylmethyl)benzoyl]amino]propanoic acid is CSCc1cccc(C(=O)NC[C@H](O)C(=O)O)c1.
What is the InChIKey of (2S)-2-hydroxy-3-[[3-(methylsulfanylmethyl)benzoyl]amino]propanoic acid?
The InChIKey is CUCYEBZAONPPNS-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15NO4S/c1-18-7-8-3-2-4-9(5-8)11(15)13-6-10(14)12(16)17/h2-5,10,14H,6-7H2,1H3,(H,13,15)(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-[[3-(methylsulfanylmethyl)benzoyl]amino]propanoic acid?
(2S)-2-hydroxy-3-[[3-(methylsulfanylmethyl)benzoyl]amino]propanoic acid has a molecular weight of 269.32 g/mol, XLogP of 0.72, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-[[3-(methylsulfanylmethyl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 114006434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).