tert-butyl 2-[cyclopentyl-(2-methyl-3-sulfanylpropanoyl)amino]acetate

C15H27NO3S — CID 13469597

IUPACtert-butyl 2-[cyclopentyl-(2-methyl-3-sulfanylpropanoyl)amino]acetate
SMILESCC(CS)C(=O)N(CC(=O)OC(C)(C)C)C1CCCC1
InChIInChI=1S/C15H27NO3S/c1-11(10-20)14(18)16(12-7-5-6-8-12)9-13(17)19-15(2,3)4/h11-12,20H,5-10H2,1-4H3
InChIKeyQGOJRTMTQFHYOS-UHFFFAOYSA-N
MW301.45 g/mol
LogP2.67
Rot. Bonds5

About tert-butyl 2-[cyclopentyl-(2-methyl-3-sulfanylpropanoyl)amino]acetate

tert-butyl 2-[cyclopentyl-(2-methyl-3-sulfanylpropanoyl)amino]acetate (PubChem CID 13469597) has the molecular formula C15H27NO3S and a molecular weight of 301.45 g/mol. Its IUPAC name is tert-butyl 2-[cyclopentyl-(2-methyl-3-sulfanylpropanoyl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[cyclopentyl-(2-methyl-3-sulfanylpropanoyl)amino]acetate
PubChem CID13469597
Molecular FormulaC15H27NO3S
Molecular Weight301.45 g/mol
Exact Mass301.17
IUPAC Nametert-butyl 2-[cyclopentyl-(2-methyl-3-sulfanylpropanoyl)amino]acetate
SMILESCC(CS)C(=O)N(CC(=O)OC(C)(C)C)C1CCCC1
InChIInChI=1S/C15H27NO3S/c1-11(10-20)14(18)16(12-7-5-6-8-12)9-13(17)19-15(2,3)4/h11-12,20H,5-10H2,1-4H3
InChIKeyQGOJRTMTQFHYOS-UHFFFAOYSA-N
XLogP2.67
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.45
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[cycloheptyl-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid;N-cyclohexylcyclohexanamine
CID 54580807
tert-butyl 2-[cyclopentyl(ethyl)amino]acetate
CID 137320187
tert-butyl (3S)-4-[cyclobutyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 70057289
tert-butyl 2-[[(1S,2S)-2-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
CID 54539679
(2S)-2-[cyclohexyl-[1-deuterio-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid
CID 139924342
methyl 2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 67008317
tert-butyl 4-[(2-amino-2-oxoethyl)-cyclopentylamino]-4-oxobutanoate
CID 106707244
tert-butyl (2S)-2-methyl-3-sulfanylpropanoate
CID 22860483
2-[cyclooctyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 22476048
tert-butyl 2-[(2-amino-2-oxoethyl)-cyclopentylamino]propanoate
CID 64689159
tert-butyl N,N-di(cyclobutyl)carbamate
CID 162343429
tert-butyl (3S)-4-(cyclopentylamino)-3-methyl-4-oxobutanoate;sulfur trioxide
CID 162157432

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[cyclopentyl-(2-methyl-3-sulfanylpropanoyl)amino]acetate?
The IUPAC name of tert-butyl 2-[cyclopentyl-(2-methyl-3-sulfanylpropanoyl)amino]acetate (CID 13469597) is tert-butyl 2-[cyclopentyl-(2-methyl-3-sulfanylpropanoyl)amino]acetate.
What is the SMILES notation for tert-butyl 2-[cyclopentyl-(2-methyl-3-sulfanylpropanoyl)amino]acetate?
The canonical SMILES for tert-butyl 2-[cyclopentyl-(2-methyl-3-sulfanylpropanoyl)amino]acetate is CC(CS)C(=O)N(CC(=O)OC(C)(C)C)C1CCCC1.
What is the InChIKey of tert-butyl 2-[cyclopentyl-(2-methyl-3-sulfanylpropanoyl)amino]acetate?
The InChIKey is QGOJRTMTQFHYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3S/c1-11(10-20)14(18)16(12-7-5-6-8-12)9-13(17)19-15(2,3)4/h11-12,20H,5-10H2,1-4H3.
What are the key properties of tert-butyl 2-[cyclopentyl-(2-methyl-3-sulfanylpropanoyl)amino]acetate?
tert-butyl 2-[cyclopentyl-(2-methyl-3-sulfanylpropanoyl)amino]acetate has a molecular weight of 301.45 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[cyclopentyl-(2-methyl-3-sulfanylpropanoyl)amino]acetate is sourced from PubChem (CID 13469597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).