[(3-ethoxy-3-oxopropyl)-propan-2-ylamino]sulfanyl-methylcarbamic acid

C10H20N2O4S — CID 163808947

IUPAC[(3-ethoxy-3-oxopropyl)-propan-2-ylamino]sulfanyl-methylcarbamic acid
SMILESCCOC(=O)CCN(SN(C)C(=O)O)C(C)C
InChIInChI=1S/C10H20N2O4S/c1-5-16-9(13)6-7-12(8(2)3)17-11(4)10(14)15/h8H,5-7H2,1-4H3,(H,14,15)
InChIKeyNLOJLBDWQVARKB-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.82
Rot. Bonds7

About [(3-ethoxy-3-oxopropyl)-propan-2-ylamino]sulfanyl-methylcarbamic acid

[(3-ethoxy-3-oxopropyl)-propan-2-ylamino]sulfanyl-methylcarbamic acid (PubChem CID 163808947) has the molecular formula C10H20N2O4S and a molecular weight of 264.35 g/mol. Its IUPAC name is [(3-ethoxy-3-oxopropyl)-propan-2-ylamino]sulfanyl-methylcarbamic acid.

Molecular Properties

Compound Name[(3-ethoxy-3-oxopropyl)-propan-2-ylamino]sulfanyl-methylcarbamic acid
PubChem CID163808947
Molecular FormulaC10H20N2O4S
Molecular Weight264.35 g/mol
Exact Mass264.11
IUPAC Name[(3-ethoxy-3-oxopropyl)-propan-2-ylamino]sulfanyl-methylcarbamic acid
SMILESCCOC(=O)CCN(SN(C)C(=O)O)C(C)C
InChIInChI=1S/C10H20N2O4S/c1-5-16-9(13)6-7-12(8(2)3)17-11(4)10(14)15/h8H,5-7H2,1-4H3,(H,14,15)
InChIKeyNLOJLBDWQVARKB-UHFFFAOYSA-N
XLogP1.82
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[methylsulfanyl(propan-2-yl)amino]propanoate
CID 59018172
ethyl 3-[2-[bis(3-ethoxy-3-oxopropyl)amino]ethyl-(3-ethoxy-3-oxopropyl)amino]propanoate
CID 87322437
ethyl 3-[1-butoxyethyl-[(ethanethioylamino)oxycarbonyl-methylamino]sulfanylamino]propanoate
CID 88701954
ethyl 3-[2-fluoropropyl(methyl)amino]propanoate
CID 44521775
ethyl 3-[(3-ethoxy-3-oxopropyl)-propylamino]propanoate
CID 11368942
ethyl 3-[amino(butan-2-yl)amino]propanoate
CID 156543048
ethyl 3-[methyl(2-methylpentyl)amino]propanoate
CID 62265391
ethyl 4-[methyl(propyl)amino]butanoate
CID 164991829
ethyl 3-[3-hydroxypropyl(methyl)amino]propanoate
CID 62012804
ethyl 3-[acetyl(dimethylamino)amino]propanoate
CID 3024684
ethyl 3-[ethoxycarbonyl-(3-ethoxy-3-oxopropyl)amino]butanoate
CID 15696583
ethyl 3-[(3-ethoxy-3-oxopropyl)-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]amino]propanoate
CID 154659479

Frequently Asked Questions

What is the IUPAC name of [(3-ethoxy-3-oxopropyl)-propan-2-ylamino]sulfanyl-methylcarbamic acid?
The IUPAC name of [(3-ethoxy-3-oxopropyl)-propan-2-ylamino]sulfanyl-methylcarbamic acid (CID 163808947) is [(3-ethoxy-3-oxopropyl)-propan-2-ylamino]sulfanyl-methylcarbamic acid.
What is the SMILES notation for [(3-ethoxy-3-oxopropyl)-propan-2-ylamino]sulfanyl-methylcarbamic acid?
The canonical SMILES for [(3-ethoxy-3-oxopropyl)-propan-2-ylamino]sulfanyl-methylcarbamic acid is CCOC(=O)CCN(SN(C)C(=O)O)C(C)C.
What is the InChIKey of [(3-ethoxy-3-oxopropyl)-propan-2-ylamino]sulfanyl-methylcarbamic acid?
The InChIKey is NLOJLBDWQVARKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O4S/c1-5-16-9(13)6-7-12(8(2)3)17-11(4)10(14)15/h8H,5-7H2,1-4H3,(H,14,15).
What are the key properties of [(3-ethoxy-3-oxopropyl)-propan-2-ylamino]sulfanyl-methylcarbamic acid?
[(3-ethoxy-3-oxopropyl)-propan-2-ylamino]sulfanyl-methylcarbamic acid has a molecular weight of 264.35 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-ethoxy-3-oxopropyl)-propan-2-ylamino]sulfanyl-methylcarbamic acid is sourced from PubChem (CID 163808947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).