ethyl 3-[methylsulfanyl(propan-2-yl)amino]propanoate

C9H19NO2S — CID 59018172

IUPACethyl 3-[methylsulfanyl(propan-2-yl)amino]propanoate
SMILESCCOC(=O)CCN(SC)C(C)C
InChIInChI=1S/C9H19NO2S/c1-5-12-9(11)6-7-10(13-4)8(2)3/h8H,5-7H2,1-4H3
InChIKeySRKKPRTXDDDNDM-UHFFFAOYSA-N
MW205.32 g/mol
LogP1.93
Rot. Bonds6

About ethyl 3-[methylsulfanyl(propan-2-yl)amino]propanoate

ethyl 3-[methylsulfanyl(propan-2-yl)amino]propanoate (PubChem CID 59018172) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is ethyl 3-[methylsulfanyl(propan-2-yl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[methylsulfanyl(propan-2-yl)amino]propanoate
PubChem CID59018172
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Nameethyl 3-[methylsulfanyl(propan-2-yl)amino]propanoate
SMILESCCOC(=O)CCN(SC)C(C)C
InChIInChI=1S/C9H19NO2S/c1-5-12-9(11)6-7-10(13-4)8(2)3/h8H,5-7H2,1-4H3
InChIKeySRKKPRTXDDDNDM-UHFFFAOYSA-N
XLogP1.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3-ethoxy-3-oxopropyl)-propan-2-ylamino]sulfanyl-methylcarbamic acid
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ethyl 3-[amino(butan-2-yl)amino]propanoate
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ethyl 3-[ethoxycarbonyl-(3-ethoxy-3-oxopropyl)amino]butanoate
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CID 11368942
ethyl 3-[hydroxy(oxido)amino]propanoate
CID 163126069
ethyl 3-[(2-ethoxy-2-oxoethyl)-(2-methylpropyl)amino]propanoate
CID 10515446
4-O-(2,4-dimethylpentan-3-yl) 1-O-ethyl butanedioate
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ethyl 3-[methyl(2-methylpentyl)amino]propanoate
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ethyl 3-[3-[(3-ethoxy-3-oxopropyl)-(trimethyl-λ4-sulfanyl)amino]propyl-propan-2-ylamino]propanoate
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CID 142309986

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[methylsulfanyl(propan-2-yl)amino]propanoate?
The IUPAC name of ethyl 3-[methylsulfanyl(propan-2-yl)amino]propanoate (CID 59018172) is ethyl 3-[methylsulfanyl(propan-2-yl)amino]propanoate.
What is the SMILES notation for ethyl 3-[methylsulfanyl(propan-2-yl)amino]propanoate?
The canonical SMILES for ethyl 3-[methylsulfanyl(propan-2-yl)amino]propanoate is CCOC(=O)CCN(SC)C(C)C.
What is the InChIKey of ethyl 3-[methylsulfanyl(propan-2-yl)amino]propanoate?
The InChIKey is SRKKPRTXDDDNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-5-12-9(11)6-7-10(13-4)8(2)3/h8H,5-7H2,1-4H3.
What are the key properties of ethyl 3-[methylsulfanyl(propan-2-yl)amino]propanoate?
ethyl 3-[methylsulfanyl(propan-2-yl)amino]propanoate has a molecular weight of 205.32 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[methylsulfanyl(propan-2-yl)amino]propanoate is sourced from PubChem (CID 59018172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).