(2S)-2-[[(2R)-3-benzylsulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid

C15H21NO4S — CID 70386467

IUPAC(2S)-2-[[(2R)-3-benzylsulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid
SMILESCCOC(=O)[C@H](CSCc1ccccc1)N[C@@H](C)C(=O)O
InChIInChI=1S/C15H21NO4S/c1-3-20-15(19)13(16-11(2)14(17)18)10-21-9-12-7-5-4-6-8-12/h4-8,11,13,16H,3,9-10H2,1-2H3,(H,17,18)/t11-,13-/m0/s1
InChIKeyWSCVLLDHJHQBCX-AAEUAGOBSA-N
MW311.40 g/mol
LogP1.91
Rot. Bonds9

About (2S)-2-[[(2R)-3-benzylsulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid

(2S)-2-[[(2R)-3-benzylsulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid (PubChem CID 70386467) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is (2S)-2-[[(2R)-3-benzylsulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-3-benzylsulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid
PubChem CID70386467
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name(2S)-2-[[(2R)-3-benzylsulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid
SMILESCCOC(=O)[C@H](CSCc1ccccc1)N[C@@H](C)C(=O)O
InChIInChI=1S/C15H21NO4S/c1-3-20-15(19)13(16-11(2)14(17)18)10-21-9-12-7-5-4-6-8-12/h4-8,11,13,16H,3,9-10H2,1-2H3,(H,17,18)/t11-,13-/m0/s1
InChIKeyWSCVLLDHJHQBCX-AAEUAGOBSA-N
XLogP1.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(2R)-3-benzylsulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-benzylsulfanyl-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate
CID 57220112
ethyl (2R)-3-benzylsulfanyl-2-(methylamino)propanoate;hydrobromide
CID 86747285
2-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]propanoic acid
CID 14036499
(2R)-1-[(2S)-2-[[(2R)-3-benzylsulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 22841562
(2S)-2-[[(2R)-3-[(2S,3S)-2-benzamido-3-methylpentyl]sulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid
CID 57064432
(2S)-2-[[3-(2,3-dihydro-1H-inden-2-ylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid
CID 57020254
ethyl 2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 57110707
ethyl 2-[[(2S)-3-amino-4-benzylsulfanyl-2-hydroxybutanoyl]amino]propanoate
CID 70113667
ethyl 2-[[(2S)-3-amino-4-benzylsulfanyl-2-hydroxybutanoyl]amino]propanoate;hydrochloride
CID 70132168
ethyl (2S)-2-[[(3R)-3-amino-4-benzylsulfanyl-2-hydroxybutanoyl]amino]propanoate;hydrochloride
CID 20660283
(2S)-2-[[3-(4-aminophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid
CID 57325176
2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoic acid
CID 22042507

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-3-benzylsulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2R)-3-benzylsulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid (CID 70386467) is (2S)-2-[[(2R)-3-benzylsulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-3-benzylsulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-3-benzylsulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid is CCOC(=O)[C@H](CSCc1ccccc1)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-3-benzylsulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid?
The InChIKey is WSCVLLDHJHQBCX-AAEUAGOBSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-3-20-15(19)13(16-11(2)14(17)18)10-21-9-12-7-5-4-6-8-12/h4-8,11,13,16H,3,9-10H2,1-2H3,(H,17,18)/t11-,13-/m0/s1.
What are the key properties of (2S)-2-[[(2R)-3-benzylsulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid?
(2S)-2-[[(2R)-3-benzylsulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid has a molecular weight of 311.40 g/mol, XLogP of 1.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-3-benzylsulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid is sourced from PubChem (CID 70386467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).