propan-2-yl (2R,3S)-2-acetyloxy-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C20H35NO6 — CID 15712428

IUPACpropan-2-yl (2R,3S)-2-acetyloxy-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(=O)O[C@@H](C(=O)OC(C)C)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H35NO6/c1-13(2)25-18(23)17(26-14(3)22)16(12-15-10-8-7-9-11-15)21-19(24)27-20(4,5)6/h13,15-17H,7-12H2,1-6H3,(H,21,24)/t16-,17+/m0/s1
InChIKeyOFJRHPJPRFDQSH-DLBZAZTESA-N
MW385.50 g/mol
LogP3.73
Rot. Bonds7

About propan-2-yl (2R,3S)-2-acetyloxy-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

propan-2-yl (2R,3S)-2-acetyloxy-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 15712428) has the molecular formula C20H35NO6 and a molecular weight of 385.50 g/mol. Its IUPAC name is propan-2-yl (2R,3S)-2-acetyloxy-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namepropan-2-yl (2R,3S)-2-acetyloxy-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID15712428
Molecular FormulaC20H35NO6
Molecular Weight385.50 g/mol
Exact Mass385.25
IUPAC Namepropan-2-yl (2R,3S)-2-acetyloxy-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(=O)O[C@@H](C(=O)OC(C)C)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H35NO6/c1-13(2)25-18(23)17(26-14(3)22)16(12-15-10-8-7-9-11-15)21-19(24)27-20(4,5)6/h13,15-17H,7-12H2,1-6H3,(H,21,24)/t16-,17+/m0/s1
InChIKeyOFJRHPJPRFDQSH-DLBZAZTESA-N
XLogP3.73
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze propan-2-yl (2R,3S)-2-acetyloxy-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

tert-butyl N-[(2S,3S,4S,5S)-1,6-dicyclohexyl-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate
CID 15093368
tert-butyl N-[(2S,3R)-1-cyclohexyl-3,4-dihydroxy-5-methylhexan-2-yl]carbamate
CID 139674733
[(2S,3S)-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamic acid
CID 68709377
methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602
tert-butyl N-[(2S)-1-cyclohexyl-3,5-dihydroxy-6-methylheptan-2-yl]carbamate
CID 70056098
tert-butyl N-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methyl-5-oxoheptan-2-yl]carbamate
CID 10641007
tert-butyl N-[(2S,3S)-1-cyclohexyl-3-hydroxy-4-(methylamino)butan-2-yl]carbamate
CID 57229567
(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2755927
tert-butyl N-[(1S,2S)-3-cyclohexyl-1-(1,3-dithian-2-yl)-1-hydroxypropan-2-yl]carbamate
CID 22852342
(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylhexanoic acid
CID 57129165
tert-butyl N-[3-cyclohexyl-1-(ethylamino)-1-oxopropan-2-yl]carbamate
CID 68714876
tert-butyl N-[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-methyl-6-(methylamino)-6-oxohexan-2-yl]carbamate
CID 15045750

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R,3S)-2-acetyloxy-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of propan-2-yl (2R,3S)-2-acetyloxy-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 15712428) is propan-2-yl (2R,3S)-2-acetyloxy-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for propan-2-yl (2R,3S)-2-acetyloxy-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for propan-2-yl (2R,3S)-2-acetyloxy-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(=O)O[C@@H](C(=O)OC(C)C)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C.
What is the InChIKey of propan-2-yl (2R,3S)-2-acetyloxy-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is OFJRHPJPRFDQSH-DLBZAZTESA-N. The full InChI is InChI=1S/C20H35NO6/c1-13(2)25-18(23)17(26-14(3)22)16(12-15-10-8-7-9-11-15)21-19(24)27-20(4,5)6/h13,15-17H,7-12H2,1-6H3,(H,21,24)/t16-,17+/m0/s1.
What are the key properties of propan-2-yl (2R,3S)-2-acetyloxy-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
propan-2-yl (2R,3S)-2-acetyloxy-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 385.50 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R,3S)-2-acetyloxy-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 15712428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).