benzyl N-(4-methylpentan-2-yl)carbamate;butane;N-(2-hydroxyethyl)formamide

C21H38N2O4 — CID 143504577

IUPACbenzyl N-(4-methylpentan-2-yl)carbamate;butane;N-(2-hydroxyethyl)formamide
SMILESCC(C)CC(C)NC(=O)OCc1ccccc1.CCCC.O=CNCCO
InChIInChI=1S/C14H21NO2.C4H10.C3H7NO2/c1-11(2)9-12(3)15-14(16)17-10-13-7-5-4-6-8-13;1-3-4-2;5-2-1-4-3-6/h4-8,11-12H,9-10H2,1-3H3,(H,15,16);3-4H2,1-2H3;3,5H,1-2H2,(H,4,6)
InChIKeyYJCDLNOYHZGNER-UHFFFAOYSA-N
MW382.55 g/mol
LogP3.88
Rot. Bonds9

About benzyl N-(4-methylpentan-2-yl)carbamate;butane;N-(2-hydroxyethyl)formamide

benzyl N-(4-methylpentan-2-yl)carbamate;butane;N-(2-hydroxyethyl)formamide (PubChem CID 143504577) has the molecular formula C21H38N2O4 and a molecular weight of 382.55 g/mol. Its IUPAC name is benzyl N-(4-methylpentan-2-yl)carbamate;butane;N-(2-hydroxyethyl)formamide.

Molecular Properties

Compound Namebenzyl N-(4-methylpentan-2-yl)carbamate;butane;N-(2-hydroxyethyl)formamide
PubChem CID143504577
Molecular FormulaC21H38N2O4
Molecular Weight382.55 g/mol
Exact Mass382.28
IUPAC Namebenzyl N-(4-methylpentan-2-yl)carbamate;butane;N-(2-hydroxyethyl)formamide
SMILESCC(C)CC(C)NC(=O)OCc1ccccc1.CCCC.O=CNCCO
InChIInChI=1S/C14H21NO2.C4H10.C3H7NO2/c1-11(2)9-12(3)15-14(16)17-10-13-7-5-4-6-8-13;1-3-4-2;5-2-1-4-3-6/h4-8,11-12H,9-10H2,1-3H3,(H,15,16);3-4H2,1-2H3;3,5H,1-2H2,(H,4,6)
InChIKeyYJCDLNOYHZGNER-UHFFFAOYSA-N
XLogP3.88
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(1-formamido-4-methylpentan-2-yl)carbamate
CID 139240042
benzyl N-(4-methylheptan-2-yl)carbamate
CID 123859243
benzyl N-[4-methyl-1-oxo-1-(propylamino)pentan-2-yl]carbamate
CID 175450734
benzyl N-[4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]carbamate
CID 145029981
(3S)-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 11265942
benzyl N-[1-(2-amino-2-oxoethoxy)-4-methylpentan-2-yl]carbamate
CID 23316640
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
benzyl N-[(2S)-4-methyl-1-oxo-1-(2-propylhydrazinyl)pentan-2-yl]carbamate
CID 162739110
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 67703494
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
benzyl N-[(2R)-1-iodopropan-2-yl]carbamate
CID 11631115
benzyl N-(1-amino-5-methyl-1-oxohexan-3-yl)carbamate
CID 67715838

Frequently Asked Questions

What is the IUPAC name of benzyl N-(4-methylpentan-2-yl)carbamate;butane;N-(2-hydroxyethyl)formamide?
The IUPAC name of benzyl N-(4-methylpentan-2-yl)carbamate;butane;N-(2-hydroxyethyl)formamide (CID 143504577) is benzyl N-(4-methylpentan-2-yl)carbamate;butane;N-(2-hydroxyethyl)formamide.
What is the SMILES notation for benzyl N-(4-methylpentan-2-yl)carbamate;butane;N-(2-hydroxyethyl)formamide?
The canonical SMILES for benzyl N-(4-methylpentan-2-yl)carbamate;butane;N-(2-hydroxyethyl)formamide is CC(C)CC(C)NC(=O)OCc1ccccc1.CCCC.O=CNCCO.
What is the InChIKey of benzyl N-(4-methylpentan-2-yl)carbamate;butane;N-(2-hydroxyethyl)formamide?
The InChIKey is YJCDLNOYHZGNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2.C4H10.C3H7NO2/c1-11(2)9-12(3)15-14(16)17-10-13-7-5-4-6-8-13;1-3-4-2;5-2-1-4-3-6/h4-8,11-12H,9-10H2,1-3H3,(H,15,16);3-4H2,1-2H3;3,5H,1-2H2,(H,4,6).
What are the key properties of benzyl N-(4-methylpentan-2-yl)carbamate;butane;N-(2-hydroxyethyl)formamide?
benzyl N-(4-methylpentan-2-yl)carbamate;butane;N-(2-hydroxyethyl)formamide has a molecular weight of 382.55 g/mol, XLogP of 3.88, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(4-methylpentan-2-yl)carbamate;butane;N-(2-hydroxyethyl)formamide is sourced from PubChem (CID 143504577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).