benzyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C16H22N4O3 — CID 50993973

IUPACbenzyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N(C)N(C)C#N
InChIInChI=1S/C16H22N4O3/c1-12(2)14(15(21)20(4)19(3)11-17)18-16(22)23-10-13-8-6-5-7-9-13/h5-9,12,14H,10H2,1-4H3,(H,18,22)/t14-/m0/s1
InChIKeyUTUSRLWZFBUDAM-AWEZNQCLSA-N
MW318.38 g/mol
LogP1.72
Rot. Bonds6

About benzyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 50993973) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID50993973
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Namebenzyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N(C)N(C)C#N
InChIInChI=1S/C16H22N4O3/c1-12(2)14(15(21)20(4)19(3)11-17)18-16(22)23-10-13-8-6-5-7-9-13/h5-9,12,14H,10H2,1-4H3,(H,18,22)/t14-/m0/s1
InChIKeyUTUSRLWZFBUDAM-AWEZNQCLSA-N
XLogP1.72
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 51.72
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]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 50993973) is benzyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(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]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is UTUSRLWZFBUDAM-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-12(2)14(15(21)20(4)19(3)11-17)18-16(22)23-10-13-8-6-5-7-9-13/h5-9,12,14H,10H2,1-4H3,(H,18,22)/t14-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 318.38 g/mol, XLogP of 1.72, 6 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]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 50993973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).