butyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate

C12H24N2O3 — CID 87389517

IUPACbutyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
SMILESCCCCOC(=O)N(C)[C@@H](CC(C)C)C(N)=O
InChIInChI=1S/C12H24N2O3/c1-5-6-7-17-12(16)14(4)10(11(13)15)8-9(2)3/h9-10H,5-8H2,1-4H3,(H2,13,15)/t10-/m0/s1
InChIKeyORDNHJNXEUTXJP-JTQLQIEISA-N
MW244.33 g/mol
LogP1.75
Rot. Bonds7

About butyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate

butyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate (PubChem CID 87389517) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is butyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Namebutyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
PubChem CID87389517
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Namebutyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
SMILESCCCCOC(=O)N(C)[C@@H](CC(C)C)C(N)=O
InChIInChI=1S/C12H24N2O3/c1-5-6-7-17-12(16)14(4)10(11(13)15)8-9(2)3/h9-10H,5-8H2,1-4H3,(H2,13,15)/t10-/m0/s1
InChIKeyORDNHJNXEUTXJP-JTQLQIEISA-N
XLogP1.75
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

decyl 4-methyl-2-[methyl(propoxycarbonyl)amino]pentanoate
CID 91729750
nonyl 2-[2-methoxyethoxycarbonyl(methyl)amino]-4-methylpentanoate
CID 91733215
pentadecyl (2S)-2-[3-chloropropoxycarbonyl(methyl)amino]-4-methylpentanoate
CID 91735657
pentadecyl (2S)-2-[but-3-ynoxycarbonyl(methyl)amino]-4-methylpentanoate
CID 91732236
propyl N-[(3S)-1-amino-5-methyl-2-oxohexan-3-yl]-N-methylcarbamate
CID 167226880
heptyl 2-[[2-[2-chloroethoxycarbonyl(methyl)amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoate
CID 91733898
decyl 2-[butoxycarbonyl(methyl)amino]propanoate
CID 91722884
tetradecyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729783
octyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729777
octadecyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729786
undecyl 2-[decoxycarbonyl(methyl)amino]propanoate
CID 91737902
pentyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91729931

Frequently Asked Questions

What is the IUPAC name of butyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?
The IUPAC name of butyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate (CID 87389517) is butyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate.
What is the SMILES notation for butyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?
The canonical SMILES for butyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate is CCCCOC(=O)N(C)[C@@H](CC(C)C)C(N)=O.
What is the InChIKey of butyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?
The InChIKey is ORDNHJNXEUTXJP-JTQLQIEISA-N. The full InChI is InChI=1S/C12H24N2O3/c1-5-6-7-17-12(16)14(4)10(11(13)15)8-9(2)3/h9-10H,5-8H2,1-4H3,(H2,13,15)/t10-/m0/s1.
What are the key properties of butyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?
butyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate has a molecular weight of 244.33 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 87389517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).