tert-butyl N-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]carbamate

C23H46N2O3 — CID 135363955

IUPACtert-butyl N-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCCCCCCCCCCCNC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H46N2O3/c1-7-8-9-10-11-12-13-14-15-16-17-24-21(26)20(18-19(2)3)25-22(27)28-23(4,5)6/h19-20H,7-18H2,1-6H3,(H,24,26)(H,25,27)/t20-/m0/s1
InChIKeyOJPWCFWJELLJOP-FQEVSTJZSA-N
MW398.63 g/mol
LogP5.96
Rot. Bonds15

About tert-butyl N-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 135363955) has the molecular formula C23H46N2O3 and a molecular weight of 398.63 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID135363955
Molecular FormulaC23H46N2O3
Molecular Weight398.63 g/mol
Exact Mass398.35
IUPAC Nametert-butyl N-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCCCCCCCCCCCNC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H46N2O3/c1-7-8-9-10-11-12-13-14-15-16-17-24-21(26)20(18-19(2)3)25-22(27)28-23(4,5)6/h19-20H,7-18H2,1-6H3,(H,24,26)(H,25,27)/t20-/m0/s1
InChIKeyOJPWCFWJELLJOP-FQEVSTJZSA-N
XLogP5.96
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 7038768
12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]dodecanoic acid
CID 18512804
tert-butyl N-[1-(octylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 123530299
tert-butyl N-[1-(octylamino)-1-oxo-3-(4-propan-2-yloxyphenyl)propan-2-yl]carbamate
CID 167327234
tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18043677
tert-butyl N-[1-[6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 123364045
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18049152
ethyl 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetate
CID 10041457
ethyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetate
CID 14236920
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetate
CID 7018767
tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18049017
tert-butyl N-[4-methyl-1-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1-oxopentan-2-yl]carbamate
CID 18045642

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]carbamate (CID 135363955) is tert-butyl N-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]carbamate is CCCCCCCCCCCCNC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is OJPWCFWJELLJOP-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H46N2O3/c1-7-8-9-10-11-12-13-14-15-16-17-24-21(26)20(18-19(2)3)25-22(27)28-23(4,5)6/h19-20H,7-18H2,1-6H3,(H,24,26)(H,25,27)/t20-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 398.63 g/mol, XLogP of 5.96, 15 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-(dodecylamino)-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 135363955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).