tert-butyl N-[2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate

C20H38N4O5 — CID 146381764

IUPACtert-butyl N-[2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate
SMILESCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)NCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H38N4O5/c1-6-7-8-9-10-11-17(26)23-15(14-16(21)25)18(27)22-12-13-24(5)19(28)29-20(2,3)4/h15H,6-14H2,1-5H3,(H2,21,25)(H,22,27)(H,23,26)/t15-/m1/s1
InChIKeyOAXOUCCZMINTIV-OAHLLOKOSA-N
MW414.55 g/mol
LogP1.69
Rot. Bonds13

About tert-butyl N-[2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate (PubChem CID 146381764) has the molecular formula C20H38N4O5 and a molecular weight of 414.55 g/mol. Its IUPAC name is tert-butyl N-[2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate
PubChem CID146381764
Molecular FormulaC20H38N4O5
Molecular Weight414.55 g/mol
Exact Mass414.28
IUPAC Nametert-butyl N-[2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate
SMILESCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)NCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H38N4O5/c1-6-7-8-9-10-11-17(26)23-15(14-16(21)25)18(27)22-12-13-24(5)19(28)29-20(2,3)4/h15H,6-14H2,1-5H3,(H2,21,25)(H,22,27)(H,23,26)/t15-/m1/s1
InChIKeyOAXOUCCZMINTIV-OAHLLOKOSA-N
XLogP1.69
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate with MolForge

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Related Compounds

4-[[4-amino-2-(dodecanoylamino)-4-oxobutanoyl]amino]butanoic acid
CID 174194142
(4-methyl-2-oxochromen-7-yl) N-[2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate
CID 146388892
(2R)-N-methoxy-N-methyl-2-(octanoylamino)butanediamide
CID 162387523
tert-butyl N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]-N-methylcarbamate
CID 111096126
(2S)-2-(decanoylamino)butanediamide
CID 54547398
(5S)-5-chloro-6,6-dimethyl-3-(octanoylamino)-4-oxoheptanamide
CID 166884598
(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoic acid
CID 102500690
(2R)-4-amino-2-(decanoylamino)-4-oxobutanoic acid
CID 107821192
(2S)-2-(octanoylamino)-N-(2-phenylethyl)butanediamide
CID 162387333
tert-butyl N-methyl-N-[2-[[(2R)-4-oxo-2-(4-phenylbutanoylamino)-4-(tritylamino)butanoyl]amino]ethyl]carbamate
CID 159820187
(2R)-N-[2-(4-methoxyphenyl)ethyl]-2-(octanoylamino)butanediamide
CID 162387401
methyl (2S)-2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]-methylamino]propanoate
CID 162387318

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate (CID 146381764) is tert-butyl N-[2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate is CCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)NCCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate?
The InChIKey is OAXOUCCZMINTIV-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H38N4O5/c1-6-7-8-9-10-11-17(26)23-15(14-16(21)25)18(27)22-12-13-24(5)19(28)29-20(2,3)4/h15H,6-14H2,1-5H3,(H2,21,25)(H,22,27)(H,23,26)/t15-/m1/s1.
What are the key properties of tert-butyl N-[2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate has a molecular weight of 414.55 g/mol, XLogP of 1.69, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 146381764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).