ethyl (2R)-2-acetamido-3-[(2S)-2-amino-3-methylbutanoyl]sulfanylpropanoate;hydrochloride

C12H23ClN2O4S — CID 131734148

IUPACethyl (2R)-2-acetamido-3-[(2S)-2-amino-3-methylbutanoyl]sulfanylpropanoate;hydrochloride
SMILESCCOC(=O)[C@H](CSC(=O)[C@@H](N)C(C)C)NC(C)=O.Cl
InChIInChI=1S/C12H22N2O4S.ClH/c1-5-18-11(16)9(14-8(4)15)6-19-12(17)10(13)7(2)3;/h7,9-10H,5-6,13H2,1-4H3,(H,14,15);1H/t9-,10-;/m0./s1
InChIKeyNFGMVBLNNOHZQT-IYPAPVHQSA-N
MW326.85 g/mol
LogP0.72
Rot. Bonds7

About ethyl (2R)-2-acetamido-3-[(2S)-2-amino-3-methylbutanoyl]sulfanylpropanoate;hydrochloride

ethyl (2R)-2-acetamido-3-[(2S)-2-amino-3-methylbutanoyl]sulfanylpropanoate;hydrochloride (PubChem CID 131734148) has the molecular formula C12H23ClN2O4S and a molecular weight of 326.85 g/mol. Its IUPAC name is ethyl (2R)-2-acetamido-3-[(2S)-2-amino-3-methylbutanoyl]sulfanylpropanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (2R)-2-acetamido-3-[(2S)-2-amino-3-methylbutanoyl]sulfanylpropanoate;hydrochloride
PubChem CID131734148
Molecular FormulaC12H23ClN2O4S
Molecular Weight326.85 g/mol
Exact Mass326.11
IUPAC Nameethyl (2R)-2-acetamido-3-[(2S)-2-amino-3-methylbutanoyl]sulfanylpropanoate;hydrochloride
SMILESCCOC(=O)[C@H](CSC(=O)[C@@H](N)C(C)C)NC(C)=O.Cl
InChIInChI=1S/C12H22N2O4S.ClH/c1-5-18-11(16)9(14-8(4)15)6-19-12(17)10(13)7(2)3;/h7,9-10H,5-6,13H2,1-4H3,(H,14,15);1H/t9-,10-;/m0./s1
InChIKeyNFGMVBLNNOHZQT-IYPAPVHQSA-N
XLogP0.72
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.85
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-acetamido-3-acetylsulfanylpropanoate
CID 10263396
ethyl (2R)-2-acetamido-3-propanoylsulfanylpropanoate
CID 57061371
propan-2-yl (2R)-3-[(2S)-2-amino-3-methylbutanoyl]sulfanyl-2-(2-methylpropanoylamino)propanoate
CID 118527149
ethyl 2-acetamido-3-hydroxypropanoate
CID 14420231
[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxymethyl cyclohexanecarboxylate
CID 126705110
ethyl (2R)-2-acetamido-3-[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]sulfanylpropanoate
CID 24859491
ethyl (2R)-2-acetamido-3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoate
CID 170627605
propyl (2R)-2-acetamido-3-hydroxysulfanylpropanoate
CID 177062957
ethyl 2-acetamido-4-iodopent-4-enoate
CID 15182780
ethyl 2-acetamido-4-bromopent-4-enoate
CID 11086621
methyl 2-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxybenzoate
CID 59487537
2-acetamido-3-(2-methylpropanoylsulfanyl)propanoic acid
CID 58429801

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-acetamido-3-[(2S)-2-amino-3-methylbutanoyl]sulfanylpropanoate;hydrochloride?
The IUPAC name of ethyl (2R)-2-acetamido-3-[(2S)-2-amino-3-methylbutanoyl]sulfanylpropanoate;hydrochloride (CID 131734148) is ethyl (2R)-2-acetamido-3-[(2S)-2-amino-3-methylbutanoyl]sulfanylpropanoate;hydrochloride.
What is the SMILES notation for ethyl (2R)-2-acetamido-3-[(2S)-2-amino-3-methylbutanoyl]sulfanylpropanoate;hydrochloride?
The canonical SMILES for ethyl (2R)-2-acetamido-3-[(2S)-2-amino-3-methylbutanoyl]sulfanylpropanoate;hydrochloride is CCOC(=O)[C@H](CSC(=O)[C@@H](N)C(C)C)NC(C)=O.Cl.
What is the InChIKey of ethyl (2R)-2-acetamido-3-[(2S)-2-amino-3-methylbutanoyl]sulfanylpropanoate;hydrochloride?
The InChIKey is NFGMVBLNNOHZQT-IYPAPVHQSA-N. The full InChI is InChI=1S/C12H22N2O4S.ClH/c1-5-18-11(16)9(14-8(4)15)6-19-12(17)10(13)7(2)3;/h7,9-10H,5-6,13H2,1-4H3,(H,14,15);1H/t9-,10-;/m0./s1.
What are the key properties of ethyl (2R)-2-acetamido-3-[(2S)-2-amino-3-methylbutanoyl]sulfanylpropanoate;hydrochloride?
ethyl (2R)-2-acetamido-3-[(2S)-2-amino-3-methylbutanoyl]sulfanylpropanoate;hydrochloride has a molecular weight of 326.85 g/mol, XLogP of 0.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-acetamido-3-[(2S)-2-amino-3-methylbutanoyl]sulfanylpropanoate;hydrochloride is sourced from PubChem (CID 131734148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).