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

C17H24N4O3 — CID 24897809

IUPACbenzyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N(C)N(C)C#N
InChIInChI=1S/C17H24N4O3/c1-13(2)10-15(16(22)21(4)20(3)12-18)19-17(23)24-11-14-8-6-5-7-9-14/h5-9,13,15H,10-11H2,1-4H3,(H,19,23)/t15-/m0/s1
InChIKeyGZBOGFDHJAMENH-HNNXBMFYSA-N
MW332.40 g/mol
LogP2.11
Rot. Bonds7

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

benzyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 24897809) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID24897809
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Namebenzyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N(C)N(C)C#N
InChIInChI=1S/C17H24N4O3/c1-13(2)10-15(16(22)21(4)20(3)12-18)19-17(23)24-11-14-8-6-5-7-9-14/h5-9,13,15H,10-11H2,1-4H3,(H,19,23)/t15-/m0/s1
InChIKeyGZBOGFDHJAMENH-HNNXBMFYSA-N
XLogP2.11
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.11
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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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 24897809) is benzyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N(C)N(C)C#N.
What is the InChIKey of benzyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is GZBOGFDHJAMENH-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H24N4O3/c1-13(2)10-15(16(22)21(4)20(3)12-18)19-17(23)24-11-14-8-6-5-7-9-14/h5-9,13,15H,10-11H2,1-4H3,(H,19,23)/t15-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 332.40 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 24897809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).