2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropyl]cyclohexyl]acetic acid

C16H29NO4S — CID 10471912

IUPAC2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropyl]cyclohexyl]acetic acid
SMILESCC(C)(C)OC(=O)NC(CS)CC1CCC(CC(=O)O)CC1
InChIInChI=1S/C16H29NO4S/c1-16(2,3)21-15(20)17-13(10-22)8-11-4-6-12(7-5-11)9-14(18)19/h11-13,22H,4-10H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyWCSVKMRQDNPMJS-UHFFFAOYSA-N
MW331.48 g/mol
LogP3.48
Rot. Bonds6

About 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropyl]cyclohexyl]acetic acid

2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropyl]cyclohexyl]acetic acid (PubChem CID 10471912) has the molecular formula C16H29NO4S and a molecular weight of 331.48 g/mol. Its IUPAC name is 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropyl]cyclohexyl]acetic acid
PubChem CID10471912
Molecular FormulaC16H29NO4S
Molecular Weight331.48 g/mol
Exact Mass331.18
IUPAC Name2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropyl]cyclohexyl]acetic acid
SMILESCC(C)(C)OC(=O)NC(CS)CC1CCC(CC(=O)O)CC1
InChIInChI=1S/C16H29NO4S/c1-16(2,3)21-15(20)17-13(10-22)8-11-4-6-12(7-5-11)9-14(18)19/h11-13,22H,4-10H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyWCSVKMRQDNPMJS-UHFFFAOYSA-N
XLogP3.48
TPSA75.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropyl]cyclohexyl]acetic acid with MolForge

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Related Compounds

(3R)-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 20814414
tert-butyl N-[(2S)-1-cyclopentyl-3-hydroxypropan-2-yl]carbamate
CID 59383028
tert-butyl N-[(2S)-1-cyclobutyl-3-hydroxypropan-2-yl]carbamate
CID 51669789
tert-butyl N-[(2R)-1-cyclohexylbutan-2-yl]carbamate
CID 70327629
tert-butyl N-[(2S)-1-sulfanylbutan-2-yl]carbamate
CID 90130964
tert-butyl N-[(2S)-1-cycloheptyl-3-(methylamino)propan-2-yl]carbamate
CID 68715214
tert-butyl N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamate
CID 59382980
tert-butyl (2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101268797
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropan-2-yl]carbamate
CID 88622275
methyl 2-[4-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl]acetate
CID 142441432
(4R)-4-cyclopropyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 169118256
benzyl N-[(2R)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 59199757

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropyl]cyclohexyl]acetic acid (CID 10471912) is 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropyl]cyclohexyl]acetic acid is CC(C)(C)OC(=O)NC(CS)CC1CCC(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropyl]cyclohexyl]acetic acid?
The InChIKey is WCSVKMRQDNPMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4S/c1-16(2,3)21-15(20)17-13(10-22)8-11-4-6-12(7-5-11)9-14(18)19/h11-13,22H,4-10H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropyl]cyclohexyl]acetic acid?
2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropyl]cyclohexyl]acetic acid has a molecular weight of 331.48 g/mol, XLogP of 3.48, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropyl]cyclohexyl]acetic acid is sourced from PubChem (CID 10471912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).