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

C12H22N2O3 — CID 88898759

IUPACmethyl N-[(2S)-3-methyl-1-oxo-1-[[(2R)-pent-4-en-2-yl]amino]butan-2-yl]carbamate
SMILESC=CC[C@@H](C)NC(=O)[C@@H](NC(=O)OC)C(C)C
InChIInChI=1S/C12H22N2O3/c1-6-7-9(4)13-11(15)10(8(2)3)14-12(16)17-5/h6,8-10H,1,7H2,2-5H3,(H,13,15)(H,14,16)/t9-,10+/m1/s1
InChIKeyJMKIUAPZNUBTFM-ZJUUUORDSA-N
MW242.32 g/mol
LogP1.45
Rot. Bonds6

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

methyl N-[(2S)-3-methyl-1-oxo-1-[[(2R)-pent-4-en-2-yl]amino]butan-2-yl]carbamate (PubChem CID 88898759) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[[(2R)-pent-4-en-2-yl]amino]butan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-3-methyl-1-oxo-1-[[(2R)-pent-4-en-2-yl]amino]butan-2-yl]carbamate
PubChem CID88898759
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Namemethyl N-[(2S)-3-methyl-1-oxo-1-[[(2R)-pent-4-en-2-yl]amino]butan-2-yl]carbamate
SMILESC=CC[C@@H](C)NC(=O)[C@@H](NC(=O)OC)C(C)C
InChIInChI=1S/C12H22N2O3/c1-6-7-9(4)13-11(15)10(8(2)3)14-12(16)17-5/h6,8-10H,1,7H2,2-5H3,(H,13,15)(H,14,16)/t9-,10+/m1/s1
InChIKeyJMKIUAPZNUBTFM-ZJUUUORDSA-N
XLogP1.45
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.45
H-Bond Donors ≤ 52
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-oxo-1-[[(2R)-pent-4-en-2-yl]amino]butan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[[(2R)-pent-4-en-2-yl]amino]butan-2-yl]carbamate (CID 88898759) is methyl N-[(2S)-3-methyl-1-oxo-1-[[(2R)-pent-4-en-2-yl]amino]butan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-3-methyl-1-oxo-1-[[(2R)-pent-4-en-2-yl]amino]butan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[[(2R)-pent-4-en-2-yl]amino]butan-2-yl]carbamate is C=CC[C@@H](C)NC(=O)[C@@H](NC(=O)OC)C(C)C.
What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[[(2R)-pent-4-en-2-yl]amino]butan-2-yl]carbamate?
The InChIKey is JMKIUAPZNUBTFM-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-6-7-9(4)13-11(15)10(8(2)3)14-12(16)17-5/h6,8-10H,1,7H2,2-5H3,(H,13,15)(H,14,16)/t9-,10+/m1/s1.
What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[[(2R)-pent-4-en-2-yl]amino]butan-2-yl]carbamate?
methyl N-[(2S)-3-methyl-1-oxo-1-[[(2R)-pent-4-en-2-yl]amino]butan-2-yl]carbamate has a molecular weight of 242.32 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-3-methyl-1-oxo-1-[[(2R)-pent-4-en-2-yl]amino]butan-2-yl]carbamate is sourced from PubChem (CID 88898759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).