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

C16H24N2O4S — CID 70113667

IUPACethyl 2-[[(2S)-3-amino-4-benzylsulfanyl-2-hydroxybutanoyl]amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)[C@@H](O)C(N)CSCc1ccccc1
InChIInChI=1S/C16H24N2O4S/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)/t11?,13?,14-/m0/s1
InChIKeyWAUFRWRDADWDFP-UBHUBRDASA-N
MW340.45 g/mol
LogP0.68
Rot. Bonds9

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

ethyl 2-[[(2S)-3-amino-4-benzylsulfanyl-2-hydroxybutanoyl]amino]propanoate (PubChem CID 70113667) has the molecular formula C16H24N2O4S and a molecular weight of 340.45 g/mol. Its IUPAC name is ethyl 2-[[(2S)-3-amino-4-benzylsulfanyl-2-hydroxybutanoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-3-amino-4-benzylsulfanyl-2-hydroxybutanoyl]amino]propanoate
PubChem CID70113667
Molecular FormulaC16H24N2O4S
Molecular Weight340.45 g/mol
Exact Mass340.15
IUPAC Nameethyl 2-[[(2S)-3-amino-4-benzylsulfanyl-2-hydroxybutanoyl]amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)[C@@H](O)C(N)CSCc1ccccc1
InChIInChI=1S/C16H24N2O4S/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)/t11?,13?,14-/m0/s1
InChIKeyWAUFRWRDADWDFP-UBHUBRDASA-N
XLogP0.68
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
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 2-[[(2S)-3-amino-4-benzylsulfanyl-2-hydroxybutanoyl]amino]propanoate?
The IUPAC name of ethyl 2-[[(2S)-3-amino-4-benzylsulfanyl-2-hydroxybutanoyl]amino]propanoate (CID 70113667) is ethyl 2-[[(2S)-3-amino-4-benzylsulfanyl-2-hydroxybutanoyl]amino]propanoate.
What is the SMILES notation for ethyl 2-[[(2S)-3-amino-4-benzylsulfanyl-2-hydroxybutanoyl]amino]propanoate?
The canonical SMILES for ethyl 2-[[(2S)-3-amino-4-benzylsulfanyl-2-hydroxybutanoyl]amino]propanoate is CCOC(=O)C(C)NC(=O)[C@@H](O)C(N)CSCc1ccccc1.
What is the InChIKey of ethyl 2-[[(2S)-3-amino-4-benzylsulfanyl-2-hydroxybutanoyl]amino]propanoate?
The InChIKey is WAUFRWRDADWDFP-UBHUBRDASA-N. The full InChI is InChI=1S/C16H24N2O4S/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)/t11?,13?,14-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-3-amino-4-benzylsulfanyl-2-hydroxybutanoyl]amino]propanoate?
ethyl 2-[[(2S)-3-amino-4-benzylsulfanyl-2-hydroxybutanoyl]amino]propanoate has a molecular weight of 340.45 g/mol, XLogP of 0.68, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-3-amino-4-benzylsulfanyl-2-hydroxybutanoyl]amino]propanoate is sourced from PubChem (CID 70113667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).