ethyl 4-[(2S,3S)-2-amino-3-methylpentanoyl]thiomorpholine-3-carboxylate

C13H24N2O3S — CID 61164847

IUPACethyl 4-[(2S,3S)-2-amino-3-methylpentanoyl]thiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSCCN1C(=O)[C@@H](N)[C@@H](C)CC
InChIInChI=1S/C13H24N2O3S/c1-4-9(3)11(14)12(16)15-6-7-19-8-10(15)13(17)18-5-2/h9-11H,4-8,14H2,1-3H3/t9-,10?,11-/m0/s1
InChIKeyFBTLPSPBYDWBGT-JRUYECLLSA-N
MW288.41 g/mol
LogP0.87
Rot. Bonds5

About ethyl 4-[(2S,3S)-2-amino-3-methylpentanoyl]thiomorpholine-3-carboxylate

ethyl 4-[(2S,3S)-2-amino-3-methylpentanoyl]thiomorpholine-3-carboxylate (PubChem CID 61164847) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is ethyl 4-[(2S,3S)-2-amino-3-methylpentanoyl]thiomorpholine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2S,3S)-2-amino-3-methylpentanoyl]thiomorpholine-3-carboxylate
PubChem CID61164847
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Nameethyl 4-[(2S,3S)-2-amino-3-methylpentanoyl]thiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSCCN1C(=O)[C@@H](N)[C@@H](C)CC
InChIInChI=1S/C13H24N2O3S/c1-4-9(3)11(14)12(16)15-6-7-19-8-10(15)13(17)18-5-2/h9-11H,4-8,14H2,1-3H3/t9-,10?,11-/m0/s1
InChIKeyFBTLPSPBYDWBGT-JRUYECLLSA-N
XLogP0.87
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(3-chloro-2-methylpropanoyl)thiomorpholine-3-carboxylate
CID 55110480
ethyl 4-(2-amino-3,3-dimethylbutanoyl)thiomorpholine-3-carboxylate
CID 76895081
ethyl 4-[(2S)-2-amino-3,3-dimethylbutanoyl]thiomorpholine-3-carboxylate
CID 61165038
ethyl 4-[2-(methylamino)propanoyl]thiomorpholine-3-carboxylate
CID 62637315
ethyl 4-[(2S)-2-aminohexanoyl]thiomorpholine-3-carboxylate
CID 107144406
ethyl 4-acetylthiomorpholine-3-carboxylate
CID 60718017
(2S)-2-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylpentan-1-one
CID 66377946
ethyl 4-(2-propan-2-yloxyacetyl)thiomorpholine-3-carboxylate
CID 112686997
ethyl 4-(2-chloroacetyl)thiomorpholine-3-carboxylate
CID 60719108
ethyl 4-(2-ethoxyacetyl)thiomorpholine-3-carboxylate
CID 60737192
3-(2-amino-3-methylpentanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61157451
ethyl 4-(3-amino-2,2-dimethylpropanoyl)thiomorpholine-3-carboxylate
CID 115426380

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S,3S)-2-amino-3-methylpentanoyl]thiomorpholine-3-carboxylate?
The IUPAC name of ethyl 4-[(2S,3S)-2-amino-3-methylpentanoyl]thiomorpholine-3-carboxylate (CID 61164847) is ethyl 4-[(2S,3S)-2-amino-3-methylpentanoyl]thiomorpholine-3-carboxylate.
What is the SMILES notation for ethyl 4-[(2S,3S)-2-amino-3-methylpentanoyl]thiomorpholine-3-carboxylate?
The canonical SMILES for ethyl 4-[(2S,3S)-2-amino-3-methylpentanoyl]thiomorpholine-3-carboxylate is CCOC(=O)C1CSCCN1C(=O)[C@@H](N)[C@@H](C)CC.
What is the InChIKey of ethyl 4-[(2S,3S)-2-amino-3-methylpentanoyl]thiomorpholine-3-carboxylate?
The InChIKey is FBTLPSPBYDWBGT-JRUYECLLSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-4-9(3)11(14)12(16)15-6-7-19-8-10(15)13(17)18-5-2/h9-11H,4-8,14H2,1-3H3/t9-,10?,11-/m0/s1.
What are the key properties of ethyl 4-[(2S,3S)-2-amino-3-methylpentanoyl]thiomorpholine-3-carboxylate?
ethyl 4-[(2S,3S)-2-amino-3-methylpentanoyl]thiomorpholine-3-carboxylate has a molecular weight of 288.41 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S,3S)-2-amino-3-methylpentanoyl]thiomorpholine-3-carboxylate is sourced from PubChem (CID 61164847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).