tert-butyl N-[(2S)-1-[[(2S)-1-cyclohexylbut-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C20H36N2O3 — CID 15015809

IUPACtert-butyl N-[(2S)-1-[[(2S)-1-cyclohexylbut-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=C[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C20H36N2O3/c1-7-16(13-15-11-9-8-10-12-15)21-18(23)17(14(2)3)22-19(24)25-20(4,5)6/h7,14-17H,1,8-13H2,2-6H3,(H,21,23)(H,22,24)/t16-,17+/m1/s1
InChIKeyCYWZNRWUPBDLOV-SJORKVTESA-N
MW352.52 g/mol
LogP4.18
Rot. Bonds7

About tert-butyl N-[(2S)-1-[[(2S)-1-cyclohexylbut-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-cyclohexylbut-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 15015809) has the molecular formula C20H36N2O3 and a molecular weight of 352.52 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-cyclohexylbut-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S)-1-cyclohexylbut-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID15015809
Molecular FormulaC20H36N2O3
Molecular Weight352.52 g/mol
Exact Mass352.27
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-1-cyclohexylbut-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=C[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C20H36N2O3/c1-7-16(13-15-11-9-8-10-12-15)21-18(23)17(14(2)3)22-19(24)25-20(4,5)6/h7,14-17H,1,8-13H2,2-6H3,(H,21,23)(H,22,24)/t16-,17+/m1/s1
InChIKeyCYWZNRWUPBDLOV-SJORKVTESA-N
XLogP4.18
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-cyclohexylbut-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-cyclohexylbut-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 15015809) is tert-butyl N-[(2S)-1-[[(2S)-1-cyclohexylbut-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-cyclohexylbut-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-cyclohexylbut-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is C=C[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-cyclohexylbut-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is CYWZNRWUPBDLOV-SJORKVTESA-N. The full InChI is InChI=1S/C20H36N2O3/c1-7-16(13-15-11-9-8-10-12-15)21-18(23)17(14(2)3)22-19(24)25-20(4,5)6/h7,14-17H,1,8-13H2,2-6H3,(H,21,23)(H,22,24)/t16-,17+/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-cyclohexylbut-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2S)-1-cyclohexylbut-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 352.52 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S)-1-cyclohexylbut-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 15015809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).