methyl 2-(3-ethoxypropylcarbamoylamino)-4-methylsulfanylbutanoate

C12H24N2O4S — CID 3523496

IUPACmethyl 2-(3-ethoxypropylcarbamoylamino)-4-methylsulfanylbutanoate
SMILESCCOCCCNC(=O)NC(CCSC)C(=O)OC
InChIInChI=1S/C12H24N2O4S/c1-4-18-8-5-7-13-12(16)14-10(6-9-19-3)11(15)17-2/h10H,4-9H2,1-3H3,(H2,13,14,16)
InChIKeyLJPYQWRXVJHROM-UHFFFAOYSA-N
MW292.40 g/mol
LogP1.01
Rot. Bonds10

About methyl 2-(3-ethoxypropylcarbamoylamino)-4-methylsulfanylbutanoate

methyl 2-(3-ethoxypropylcarbamoylamino)-4-methylsulfanylbutanoate (PubChem CID 3523496) has the molecular formula C12H24N2O4S and a molecular weight of 292.40 g/mol. Its IUPAC name is methyl 2-(3-ethoxypropylcarbamoylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-(3-ethoxypropylcarbamoylamino)-4-methylsulfanylbutanoate
PubChem CID3523496
Molecular FormulaC12H24N2O4S
Molecular Weight292.40 g/mol
Exact Mass292.15
IUPAC Namemethyl 2-(3-ethoxypropylcarbamoylamino)-4-methylsulfanylbutanoate
SMILESCCOCCCNC(=O)NC(CCSC)C(=O)OC
InChIInChI=1S/C12H24N2O4S/c1-4-18-8-5-7-13-12(16)14-10(6-9-19-3)11(15)17-2/h10H,4-9H2,1-3H3,(H2,13,14,16)
InChIKeyLJPYQWRXVJHROM-UHFFFAOYSA-N
XLogP1.01
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3-ethoxypropylcarbamoylamino)-3-methylpentanoate
CID 3755808
(2R)-5-amino-2-(3-ethoxypropylcarbamoylamino)-5-oxopentanoic acid
CID 114006057
methyl 4-methylsulfanyl-2-(propanoylamino)butanoate
CID 21476824
(2S)-2-amino-N-(4-ethoxybutyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119288799
methyl 2-(octylcarbamoylamino)pentanoate
CID 88893462
methyl 2-(cyclopentylcarbamoylamino)-4-methylsulfanylbutanoate
CID 4253884
4-methylsulfanyl-2-(3-phenoxypropylcarbamoylamino)butanoic acid
CID 108883076
2-[3-(2-methylphenoxy)propylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 108883764
methyl (2S)-2-(dodecanoylamino)-4-methylsulfanylbutanoate
CID 102001330
1-(3-ethoxypropyl)-3-ethylurea
CID 108890430
methyl 2-(methylamino)-4-methylsulfanylbutanoate
CID 23436119
(2R)-2-(3-methylsulfanylpropylcarbamoylamino)pentanoic acid
CID 107567041

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-ethoxypropylcarbamoylamino)-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-(3-ethoxypropylcarbamoylamino)-4-methylsulfanylbutanoate (CID 3523496) is methyl 2-(3-ethoxypropylcarbamoylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-(3-ethoxypropylcarbamoylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-(3-ethoxypropylcarbamoylamino)-4-methylsulfanylbutanoate is CCOCCCNC(=O)NC(CCSC)C(=O)OC.
What is the InChIKey of methyl 2-(3-ethoxypropylcarbamoylamino)-4-methylsulfanylbutanoate?
The InChIKey is LJPYQWRXVJHROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4S/c1-4-18-8-5-7-13-12(16)14-10(6-9-19-3)11(15)17-2/h10H,4-9H2,1-3H3,(H2,13,14,16).
What are the key properties of methyl 2-(3-ethoxypropylcarbamoylamino)-4-methylsulfanylbutanoate?
methyl 2-(3-ethoxypropylcarbamoylamino)-4-methylsulfanylbutanoate has a molecular weight of 292.40 g/mol, XLogP of 1.01, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-ethoxypropylcarbamoylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 3523496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).