2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfanyl]acetic acid

C10H19NO4S — CID 155368854

IUPAC2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfanyl]acetic acid
SMILESCC(CSCC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H19NO4S/c1-7(5-16-6-8(12)13)11-9(14)15-10(2,3)4/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13)
InChIKeyFOERUFORJOKLRQ-UHFFFAOYSA-N
MW249.33 g/mol
LogP1.72
Rot. Bonds5

About 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfanyl]acetic acid

2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfanyl]acetic acid (PubChem CID 155368854) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfanyl]acetic acid
PubChem CID155368854
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfanyl]acetic acid
SMILESCC(CSCC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H19NO4S/c1-7(5-16-6-8(12)13)11-9(14)15-10(2,3)4/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13)
InChIKeyFOERUFORJOKLRQ-UHFFFAOYSA-N
XLogP1.72
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylacetate
CID 155368881
tert-butyl N-[(2R)-1-(iodomethylsulfanyl)propan-2-yl]carbamate
CID 130294561
(3S)-3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoic acid
CID 178200147
3-(2-carboxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 75210731
tert-butyl N-(4,4-dimethylpentan-2-yl)carbamate
CID 59686952
tert-butyl N-[(2R)-1-iodopropan-2-yl]carbamate
CID 59077105
propan-2-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 22406400
tert-butyl N-(5-oxohexan-2-yl)carbamate
CID 59917777
(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoic acid
CID 18631504
tert-butyl N-(5-aminohexan-2-yl)carbamate
CID 145220242
tert-butyl N-[(2R,3R,4R)-3,4-dideuterio-4-methylsulfanylbutan-2-yl]carbamate
CID 91870544
(2S)-4-methyl-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxypentanoic acid
CID 59912082

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfanyl]acetic acid (CID 155368854) is 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfanyl]acetic acid is CC(CSCC(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfanyl]acetic acid?
The InChIKey is FOERUFORJOKLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-7(5-16-6-8(12)13)11-9(14)15-10(2,3)4/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13).
What are the key properties of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfanyl]acetic acid?
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfanyl]acetic acid has a molecular weight of 249.33 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfanyl]acetic acid is sourced from PubChem (CID 155368854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).