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

C14H26N4O3 — CID 58336677

IUPACtert-butyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)N(C)C#N
InChIInChI=1S/C14H26N4O3/c1-10(2)8-11(12(19)18(7)17(6)9-15)16-13(20)21-14(3,4)5/h10-11H,8H2,1-7H3,(H,16,20)/t11-/m0/s1
InChIKeyXDAIUVJASCVWPC-NSHDSACASA-N
MW298.39 g/mol
LogP1.71
Rot. Bonds5

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

tert-butyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 58336677) has the molecular formula C14H26N4O3 and a molecular weight of 298.39 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID58336677
Molecular FormulaC14H26N4O3
Molecular Weight298.39 g/mol
Exact Mass298.20
IUPAC Nametert-butyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)N(C)C#N
InChIInChI=1S/C14H26N4O3/c1-10(2)8-11(12(19)18(7)17(6)9-15)16-13(20)21-14(3,4)5/h10-11H,8H2,1-7H3,(H,16,20)/t11-/m0/s1
InChIKeyXDAIUVJASCVWPC-NSHDSACASA-N
XLogP1.71
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-3-methylbutyl]carbamate
CID 11492732
tert-butyl N-[(1S,2R)-1-[(cyanomethyl)carbamoyl]-2-methylbutyl]carbamate
CID 23648531
[1-(1-Carbamoyl-3-methyl-butylcarbamoyl)-3-methyl-butyl]-carbamic acid tert-butyl ester
CID 3108335
Tert-butyl 1-(2-cyanopiperazin-1-yl)-3-methyl-1-oxobutan-2-ylcarbamate
CID 44482496
tert-butyl N-[(1S)-1-(hydrazinecarbonyl)-3-methylbutyl]carbamate
CID 33748324
tert-butyl N-[(2S)-1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 127049511
tert-butyl N-[1-[(1-amino-1-oxopropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 3103034
tert-butyl N-[(2S,3S)-1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 11673424
tert-butyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate
CID 2818159
{1-[1-(1-Carbamoyl-ethylcarbamoyl)-2-methyl-propylcarbamoyl]-3-methyl-butyl}-carbamic acid tert-butyl ester
CID 651440
2-[(tert-butoxy)carbonylamino]-N-(1-carbamoyl-3-methylbutyl)-3-methylbutanamid e
CID 3108334
Tert-butyl N-[({1-[(1-carbamoyl-2-methylbutyl)carbamoyl]ethyl}carbamoyl)methyl]carbamate
CID 3141771

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 58336677) is tert-butyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)N(C)C#N.
What is the InChIKey of tert-butyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is XDAIUVJASCVWPC-NSHDSACASA-N. The full InChI is InChI=1S/C14H26N4O3/c1-10(2)8-11(12(19)18(7)17(6)9-15)16-13(20)21-14(3,4)5/h10-11H,8H2,1-7H3,(H,16,20)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 298.39 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 58336677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).