1-[(2R)-2-acetamido-3-sulfanylpropoxy]ethyl carbamate

C8H16N2O4S — CID 129028497

IUPAC1-[(2R)-2-acetamido-3-sulfanylpropoxy]ethyl carbamate
SMILESCC(=O)N[C@@H](CS)COC(C)OC(N)=O
InChIInChI=1S/C8H16N2O4S/c1-5(11)10-7(4-15)3-13-6(2)14-8(9)12/h6-7,15H,3-4H2,1-2H3,(H2,9,12)(H,10,11)/t6?,7-/m1/s1
InChIKeyJQMABDPYRXRSKS-COBSHVIPSA-N
MW236.29 g/mol
LogP-0.12
Rot. Bonds6

About 1-[(2R)-2-acetamido-3-sulfanylpropoxy]ethyl carbamate

1-[(2R)-2-acetamido-3-sulfanylpropoxy]ethyl carbamate (PubChem CID 129028497) has the molecular formula C8H16N2O4S and a molecular weight of 236.29 g/mol. Its IUPAC name is 1-[(2R)-2-acetamido-3-sulfanylpropoxy]ethyl carbamate.

Molecular Properties

Compound Name1-[(2R)-2-acetamido-3-sulfanylpropoxy]ethyl carbamate
PubChem CID129028497
Molecular FormulaC8H16N2O4S
Molecular Weight236.29 g/mol
Exact Mass236.08
IUPAC Name1-[(2R)-2-acetamido-3-sulfanylpropoxy]ethyl carbamate
SMILESCC(=O)N[C@@H](CS)COC(C)OC(N)=O
InChIInChI=1S/C8H16N2O4S/c1-5(11)10-7(4-15)3-13-6(2)14-8(9)12/h6-7,15H,3-4H2,1-2H3,(H2,9,12)(H,10,11)/t6?,7-/m1/s1
InChIKeyJQMABDPYRXRSKS-COBSHVIPSA-N
XLogP-0.12
TPSA90.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-methylpropoxy)ethyl carbamate
CID 21498365
2-[[1-(2-acetamido-3-sulfanylpropoxy)ethoxy-hydroxymethyl]amino]-3-methyl-3-sulfanylbutanoic acid
CID 123401309
1-propan-2-yloxyethyl 2-acetamido-3-sulfanylpropanoate
CID 163263944
1-methoxyethyl 2-acetamido-3-sulfanylpropanoate
CID 163263817
1-(1-ethoxyethoxy)ethyl carbamate
CID 175609517
[(2R)-3-methylbutan-2-yl] (2R)-2-acetamido-3-sulfanylpropanoate
CID 170446459
[(2R)-4-methyl-3-oxopentan-2-yl] (2R)-2-acetamido-3-sulfanylpropanoate
CID 159000199
[(2R)-2-acetamido-3-phenylpropyl] carbamate
CID 138394001
N-(3-methyl-1-sulfanylbutan-2-yl)acetamide
CID 130023779
2-hydroxypropanoyl 2-acetamido-3-sulfanylpropaneperoxoate
CID 138986918
methyl (2R)-2-acetamidopropanoate
CID 6951031
4-acetamido-5-hydroxypentanamide
CID 123414269

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-acetamido-3-sulfanylpropoxy]ethyl carbamate?
The IUPAC name of 1-[(2R)-2-acetamido-3-sulfanylpropoxy]ethyl carbamate (CID 129028497) is 1-[(2R)-2-acetamido-3-sulfanylpropoxy]ethyl carbamate.
What is the SMILES notation for 1-[(2R)-2-acetamido-3-sulfanylpropoxy]ethyl carbamate?
The canonical SMILES for 1-[(2R)-2-acetamido-3-sulfanylpropoxy]ethyl carbamate is CC(=O)N[C@@H](CS)COC(C)OC(N)=O.
What is the InChIKey of 1-[(2R)-2-acetamido-3-sulfanylpropoxy]ethyl carbamate?
The InChIKey is JQMABDPYRXRSKS-COBSHVIPSA-N. The full InChI is InChI=1S/C8H16N2O4S/c1-5(11)10-7(4-15)3-13-6(2)14-8(9)12/h6-7,15H,3-4H2,1-2H3,(H2,9,12)(H,10,11)/t6?,7-/m1/s1.
What are the key properties of 1-[(2R)-2-acetamido-3-sulfanylpropoxy]ethyl carbamate?
1-[(2R)-2-acetamido-3-sulfanylpropoxy]ethyl carbamate has a molecular weight of 236.29 g/mol, XLogP of -0.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-acetamido-3-sulfanylpropoxy]ethyl carbamate is sourced from PubChem (CID 129028497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).