methyl N-[(2S)-3-methyl-1-[methyl-[(2R)-pent-4-en-2-yl]amino]-1-oxobutan-2-yl]carbamate

C13H24N2O3 — CID 90360354

IUPACmethyl N-[(2S)-3-methyl-1-[methyl-[(2R)-pent-4-en-2-yl]amino]-1-oxobutan-2-yl]carbamate
SMILESC=CC[C@@H](C)N(C)C(=O)[C@@H](NC(=O)OC)C(C)C
InChIInChI=1S/C13H24N2O3/c1-7-8-10(4)15(5)12(16)11(9(2)3)14-13(17)18-6/h7,9-11H,1,8H2,2-6H3,(H,14,17)/t10-,11+/m1/s1
InChIKeyWLOIQBKVGBVLIG-MNOVXSKESA-N
MW256.35 g/mol
LogP1.79
Rot. Bonds6

About methyl N-[(2S)-3-methyl-1-[methyl-[(2R)-pent-4-en-2-yl]amino]-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-[methyl-[(2R)-pent-4-en-2-yl]amino]-1-oxobutan-2-yl]carbamate (PubChem CID 90360354) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-[methyl-[(2R)-pent-4-en-2-yl]amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-3-methyl-1-[methyl-[(2R)-pent-4-en-2-yl]amino]-1-oxobutan-2-yl]carbamate
PubChem CID90360354
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Namemethyl N-[(2S)-3-methyl-1-[methyl-[(2R)-pent-4-en-2-yl]amino]-1-oxobutan-2-yl]carbamate
SMILESC=CC[C@@H](C)N(C)C(=O)[C@@H](NC(=O)OC)C(C)C
InChIInChI=1S/C13H24N2O3/c1-7-8-10(4)15(5)12(16)11(9(2)3)14-13(17)18-6/h7,9-11H,1,8H2,2-6H3,(H,14,17)/t10-,11+/m1/s1
InChIKeyWLOIQBKVGBVLIG-MNOVXSKESA-N
XLogP1.79
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-[methyl-[(2R)-pent-4-en-2-yl]amino]-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-3-methyl-1-[methyl-[(2R)-pent-4-en-2-yl]amino]-1-oxobutan-2-yl]carbamate (CID 90360354) is methyl N-[(2S)-3-methyl-1-[methyl-[(2R)-pent-4-en-2-yl]amino]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-3-methyl-1-[methyl-[(2R)-pent-4-en-2-yl]amino]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-3-methyl-1-[methyl-[(2R)-pent-4-en-2-yl]amino]-1-oxobutan-2-yl]carbamate is C=CC[C@@H](C)N(C)C(=O)[C@@H](NC(=O)OC)C(C)C.
What is the InChIKey of methyl N-[(2S)-3-methyl-1-[methyl-[(2R)-pent-4-en-2-yl]amino]-1-oxobutan-2-yl]carbamate?
The InChIKey is WLOIQBKVGBVLIG-MNOVXSKESA-N. The full InChI is InChI=1S/C13H24N2O3/c1-7-8-10(4)15(5)12(16)11(9(2)3)14-13(17)18-6/h7,9-11H,1,8H2,2-6H3,(H,14,17)/t10-,11+/m1/s1.
What are the key properties of methyl N-[(2S)-3-methyl-1-[methyl-[(2R)-pent-4-en-2-yl]amino]-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-3-methyl-1-[methyl-[(2R)-pent-4-en-2-yl]amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 256.35 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-3-methyl-1-[methyl-[(2R)-pent-4-en-2-yl]amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90360354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).