tert-butyl (2R,3S)-2-amino-5-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate

C20H34N2O4 — CID 122379649

IUPACtert-butyl (2R,3S)-2-amino-5-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
SMILESCC(C)(C)OC(=O)N[C@@H](C#CC1CCCCC1)[C@@H](N)C(=O)OC(C)(C)C
InChIInChI=1S/C20H34N2O4/c1-19(2,3)25-17(23)16(21)15(22-18(24)26-20(4,5)6)13-12-14-10-8-7-9-11-14/h14-16H,7-11,21H2,1-6H3,(H,22,24)/t15-,16+/m0/s1
InChIKeyQRVZVBGCYBUSAH-JKSUJKDBSA-N
MW366.50 g/mol
LogP3.13
Rot. Bonds3

About tert-butyl (2R,3S)-2-amino-5-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate

tert-butyl (2R,3S)-2-amino-5-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate (PubChem CID 122379649) has the molecular formula C20H34N2O4 and a molecular weight of 366.50 g/mol. Its IUPAC name is tert-butyl (2R,3S)-2-amino-5-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-2-amino-5-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
PubChem CID122379649
Molecular FormulaC20H34N2O4
Molecular Weight366.50 g/mol
Exact Mass366.25
IUPAC Nametert-butyl (2R,3S)-2-amino-5-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
SMILESCC(C)(C)OC(=O)N[C@@H](C#CC1CCCCC1)[C@@H](N)C(=O)OC(C)(C)C
InChIInChI=1S/C20H34N2O4/c1-19(2,3)25-17(23)16(21)15(22-18(24)26-20(4,5)6)13-12-14-10-8-7-9-11-14/h14-16H,7-11,21H2,1-6H3,(H,22,24)/t15-,16+/m0/s1
InChIKeyQRVZVBGCYBUSAH-JKSUJKDBSA-N
XLogP3.13
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (2R,3S)-2-amino-5-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate with MolForge

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Related Compounds

tert-butyl (2R,3S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-trimethylsilylpent-4-ynoate
CID 122379651
tert-butyl (2R,3S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]dec-4-ynoate
CID 122379648
ethyl (1S)-1-[(1S)-3-cyclopentyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-ynyl]-2-oxocyclopentane-1-carboxylate
CID 134948434
N-cyclohexylcyclohexanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2828510
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;trifluoromethylcyclohexane
CID 156835510
tert-butyl 2,4-diamino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 122688090
tert-butyl N-(2-amino-1-cyclohexyl-2-oxoethyl)carbamate
CID 75423323
tert-butyl N-[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl]carbamate
CID 24688604
tert-butyl N-[(E,2S)-5-cyclohexyl-3-oxopent-4-en-2-yl]carbamate
CID 102419401
tert-butyl N-(1-amino-3,3-dicyclohexyl-1-oxopropan-2-yl)carbamate
CID 175433446
tert-butyl N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)carbamate
CID 62666468
methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-2-amino-5-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate?
The IUPAC name of tert-butyl (2R,3S)-2-amino-5-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate (CID 122379649) is tert-butyl (2R,3S)-2-amino-5-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate.
What is the SMILES notation for tert-butyl (2R,3S)-2-amino-5-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate?
The canonical SMILES for tert-butyl (2R,3S)-2-amino-5-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate is CC(C)(C)OC(=O)N[C@@H](C#CC1CCCCC1)[C@@H](N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3S)-2-amino-5-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate?
The InChIKey is QRVZVBGCYBUSAH-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H34N2O4/c1-19(2,3)25-17(23)16(21)15(22-18(24)26-20(4,5)6)13-12-14-10-8-7-9-11-14/h14-16H,7-11,21H2,1-6H3,(H,22,24)/t15-,16+/m0/s1.
What are the key properties of tert-butyl (2R,3S)-2-amino-5-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate?
tert-butyl (2R,3S)-2-amino-5-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate has a molecular weight of 366.50 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-2-amino-5-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate is sourced from PubChem (CID 122379649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).