(2S)-N-ethyl-2-isocyanato-4-methylpentanamide

C9H16N2O2 — CID 134858142

IUPAC(2S)-N-ethyl-2-isocyanato-4-methylpentanamide
SMILESCCNC(=O)[C@H](CC(C)C)N=C=O
InChIInChI=1S/C9H16N2O2/c1-4-10-9(13)8(11-6-12)5-7(2)3/h7-8H,4-5H2,1-3H3,(H,10,13)/t8-/m0/s1
InChIKeyIDKONCCBDQUVOY-QMMMGPOBSA-N
MW184.24 g/mol
LogP0.87
Rot. Bonds5

About (2S)-N-ethyl-2-isocyanato-4-methylpentanamide

(2S)-N-ethyl-2-isocyanato-4-methylpentanamide (PubChem CID 134858142) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is (2S)-N-ethyl-2-isocyanato-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-ethyl-2-isocyanato-4-methylpentanamide
PubChem CID134858142
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name(2S)-N-ethyl-2-isocyanato-4-methylpentanamide
SMILESCCNC(=O)[C@H](CC(C)C)N=C=O
InChIInChI=1S/C9H16N2O2/c1-4-10-9(13)8(11-6-12)5-7(2)3/h7-8H,4-5H2,1-3H3,(H,10,13)/t8-/m0/s1
InChIKeyIDKONCCBDQUVOY-QMMMGPOBSA-N
XLogP0.87
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

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CID 92910
Valrocemide
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Cyclo(L-leucyl-L-leucyl)
CID 192731
Cyclo(leucylglycine)
CID 2902
Cyclo(alanyl-leucyl)
CID 13879946
(2S)-N-(2-amino-2-oxoethyl)-4-methyl-2-[[(2S)-pyrrolidin-2-yl]methylamino]pentanamide
CID 131032
N-Acetyl-Leucyl-Leucinal
CID 18458068
(3S,6S)-3-(2-Methylpropyl)-6-(propan-2-yl)piperazine-2,5-dione
CID 25220884
3-Isobutyl-6-methyl-2,5-piperazinedione
CID 3634567
3-(2-Butanyl)-6-methyl-2,5-piperazinedione
CID 45359405
2-(methylamino)-N-[(3S)-5-methyl-2-oxohexan-3-yl]acetamide
CID 59002736

Frequently Asked Questions

What is the IUPAC name of (2S)-N-ethyl-2-isocyanato-4-methylpentanamide?
The IUPAC name of (2S)-N-ethyl-2-isocyanato-4-methylpentanamide (CID 134858142) is (2S)-N-ethyl-2-isocyanato-4-methylpentanamide.
What is the SMILES notation for (2S)-N-ethyl-2-isocyanato-4-methylpentanamide?
The canonical SMILES for (2S)-N-ethyl-2-isocyanato-4-methylpentanamide is CCNC(=O)[C@H](CC(C)C)N=C=O.
What is the InChIKey of (2S)-N-ethyl-2-isocyanato-4-methylpentanamide?
The InChIKey is IDKONCCBDQUVOY-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-4-10-9(13)8(11-6-12)5-7(2)3/h7-8H,4-5H2,1-3H3,(H,10,13)/t8-/m0/s1.
What are the key properties of (2S)-N-ethyl-2-isocyanato-4-methylpentanamide?
(2S)-N-ethyl-2-isocyanato-4-methylpentanamide has a molecular weight of 184.24 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-ethyl-2-isocyanato-4-methylpentanamide is sourced from PubChem (CID 134858142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).