ethyl (2S)-2-[[(3R)-3-amino-4-benzylsulfanyl-2-hydroxybutanoyl]amino]propanoate;hydrochloride

C16H25ClN2O4S — CID 20660283

IUPACethyl (2S)-2-[[(3R)-3-amino-4-benzylsulfanyl-2-hydroxybutanoyl]amino]propanoate;hydrochloride
SMILESCCOC(=O)[C@H](C)NC(=O)C(O)[C@@H](N)CSCc1ccccc1.Cl
InChIInChI=1S/C16H24N2O4S.ClH/c1-3-22-16(21)11(2)18-15(20)14(19)13(17)10-23-9-12-7-5-4-6-8-12;/h4-8,11,13-14,19H,3,9-10,17H2,1-2H3,(H,18,20);1H/t11-,13-,14?;/m0./s1
InChIKeyCHEKPFCLGTWYEF-JAUXAXKISA-N
MW376.91 g/mol
LogP1.10
Rot. Bonds9

About ethyl (2S)-2-[[(3R)-3-amino-4-benzylsulfanyl-2-hydroxybutanoyl]amino]propanoate;hydrochloride

ethyl (2S)-2-[[(3R)-3-amino-4-benzylsulfanyl-2-hydroxybutanoyl]amino]propanoate;hydrochloride (PubChem CID 20660283) has the molecular formula C16H25ClN2O4S and a molecular weight of 376.91 g/mol. Its IUPAC name is ethyl (2S)-2-[[(3R)-3-amino-4-benzylsulfanyl-2-hydroxybutanoyl]amino]propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (2S)-2-[[(3R)-3-amino-4-benzylsulfanyl-2-hydroxybutanoyl]amino]propanoate;hydrochloride
PubChem CID20660283
Molecular FormulaC16H25ClN2O4S
Molecular Weight376.91 g/mol
Exact Mass376.12
IUPAC Nameethyl (2S)-2-[[(3R)-3-amino-4-benzylsulfanyl-2-hydroxybutanoyl]amino]propanoate;hydrochloride
SMILESCCOC(=O)[C@H](C)NC(=O)C(O)[C@@H](N)CSCc1ccccc1.Cl
InChIInChI=1S/C16H24N2O4S.ClH/c1-3-22-16(21)11(2)18-15(20)14(19)13(17)10-23-9-12-7-5-4-6-8-12;/h4-8,11,13-14,19H,3,9-10,17H2,1-2H3,(H,18,20);1H/t11-,13-,14?;/m0./s1
InChIKeyCHEKPFCLGTWYEF-JAUXAXKISA-N
XLogP1.10
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.91
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl (2S)-2-[[(3R)-3-amino-4-benzylsulfanyl-2-hydroxybutanoyl]amino]propanoate;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[(2S)-3-amino-4-benzylsulfanyl-2-hydroxybutanoyl]amino]propanoate;hydrochloride
CID 70132168
ethyl 2-[[(2S)-3-amino-4-benzylsulfanyl-2-hydroxybutanoyl]amino]propanoate
CID 70113667
ethyl (2S)-2-[[(3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]propanoate;hydrochloride
CID 20660285
(2S)-2-[[(2R)-3-benzylsulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid
CID 70386467
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
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
ethyl (2S)-2-[(2-fluoro-2-phenylacetyl)amino]propanoate
CID 22894970
(3S)-3-amino-2-hydroxy-4-(2-methylpropylsulfanyl)-N-phenoxybutanamide
CID 87998388
ethyl (2S)-2-amino-5-[[(2R)-3-benzylsulfanyl-1-[[(1S)-2-ethoxy-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 91827710
ethyl 2-amino-5-[[3-benzylsulfanyl-1-[(2-ethoxy-2-oxo-1-phenylethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 74424728
tert-butyl (2R)-2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]-3-benzylsulfanylpropanoate
CID 100928344

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(3R)-3-amino-4-benzylsulfanyl-2-hydroxybutanoyl]amino]propanoate;hydrochloride?
The IUPAC name of ethyl (2S)-2-[[(3R)-3-amino-4-benzylsulfanyl-2-hydroxybutanoyl]amino]propanoate;hydrochloride (CID 20660283) is ethyl (2S)-2-[[(3R)-3-amino-4-benzylsulfanyl-2-hydroxybutanoyl]amino]propanoate;hydrochloride.
What is the SMILES notation for ethyl (2S)-2-[[(3R)-3-amino-4-benzylsulfanyl-2-hydroxybutanoyl]amino]propanoate;hydrochloride?
The canonical SMILES for ethyl (2S)-2-[[(3R)-3-amino-4-benzylsulfanyl-2-hydroxybutanoyl]amino]propanoate;hydrochloride is CCOC(=O)[C@H](C)NC(=O)C(O)[C@@H](N)CSCc1ccccc1.Cl.
What is the InChIKey of ethyl (2S)-2-[[(3R)-3-amino-4-benzylsulfanyl-2-hydroxybutanoyl]amino]propanoate;hydrochloride?
The InChIKey is CHEKPFCLGTWYEF-JAUXAXKISA-N. The full InChI is InChI=1S/C16H24N2O4S.ClH/c1-3-22-16(21)11(2)18-15(20)14(19)13(17)10-23-9-12-7-5-4-6-8-12;/h4-8,11,13-14,19H,3,9-10,17H2,1-2H3,(H,18,20);1H/t11-,13-,14?;/m0./s1.
What are the key properties of ethyl (2S)-2-[[(3R)-3-amino-4-benzylsulfanyl-2-hydroxybutanoyl]amino]propanoate;hydrochloride?
ethyl (2S)-2-[[(3R)-3-amino-4-benzylsulfanyl-2-hydroxybutanoyl]amino]propanoate;hydrochloride has a molecular weight of 376.91 g/mol, XLogP of 1.10, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(3R)-3-amino-4-benzylsulfanyl-2-hydroxybutanoyl]amino]propanoate;hydrochloride is sourced from PubChem (CID 20660283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).