N-[(2S)-1,5-dioxopentan-2-yl]-2-ethylimino-4-(methylamino)pent-3-enamide

C13H21N3O3 — CID 173486664

IUPACN-[(2S)-1,5-dioxopentan-2-yl]-2-ethylimino-4-(methylamino)pent-3-enamide
SMILESCC/N=C(\C=C(C)NC)C(=O)N[C@H](C=O)CCC=O
InChIInChI=1S/C13H21N3O3/c1-4-15-12(8-10(2)14-3)13(19)16-11(9-18)6-5-7-17/h7-9,11,14H,4-6H2,1-3H3,(H,16,19)/b10-8?,15-12+/t11-/m0/s1
InChIKeyNPILDSPNIPBYHV-KQHZTSLXSA-N
MW267.33 g/mol
LogP0.23
Rot. Bonds9

About N-[(2S)-1,5-dioxopentan-2-yl]-2-ethylimino-4-(methylamino)pent-3-enamide

N-[(2S)-1,5-dioxopentan-2-yl]-2-ethylimino-4-(methylamino)pent-3-enamide (PubChem CID 173486664) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is N-[(2S)-1,5-dioxopentan-2-yl]-2-ethylimino-4-(methylamino)pent-3-enamide.

Molecular Properties

Compound NameN-[(2S)-1,5-dioxopentan-2-yl]-2-ethylimino-4-(methylamino)pent-3-enamide
PubChem CID173486664
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC NameN-[(2S)-1,5-dioxopentan-2-yl]-2-ethylimino-4-(methylamino)pent-3-enamide
SMILESCC/N=C(\C=C(C)NC)C(=O)N[C@H](C=O)CCC=O
InChIInChI=1S/C13H21N3O3/c1-4-15-12(8-10(2)14-3)13(19)16-11(9-18)6-5-7-17/h7-9,11,14H,4-6H2,1-3H3,(H,16,19)/b10-8?,15-12+/t11-/m0/s1
InChIKeyNPILDSPNIPBYHV-KQHZTSLXSA-N
XLogP0.23
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,5-dioxopentan-2-yl]-2-ethylimino-4-(methylamino)pent-3-enamide?
The IUPAC name of N-[(2S)-1,5-dioxopentan-2-yl]-2-ethylimino-4-(methylamino)pent-3-enamide (CID 173486664) is N-[(2S)-1,5-dioxopentan-2-yl]-2-ethylimino-4-(methylamino)pent-3-enamide.
What is the SMILES notation for N-[(2S)-1,5-dioxopentan-2-yl]-2-ethylimino-4-(methylamino)pent-3-enamide?
The canonical SMILES for N-[(2S)-1,5-dioxopentan-2-yl]-2-ethylimino-4-(methylamino)pent-3-enamide is CC/N=C(\C=C(C)NC)C(=O)N[C@H](C=O)CCC=O.
What is the InChIKey of N-[(2S)-1,5-dioxopentan-2-yl]-2-ethylimino-4-(methylamino)pent-3-enamide?
The InChIKey is NPILDSPNIPBYHV-KQHZTSLXSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-4-15-12(8-10(2)14-3)13(19)16-11(9-18)6-5-7-17/h7-9,11,14H,4-6H2,1-3H3,(H,16,19)/b10-8?,15-12+/t11-/m0/s1.
What are the key properties of N-[(2S)-1,5-dioxopentan-2-yl]-2-ethylimino-4-(methylamino)pent-3-enamide?
N-[(2S)-1,5-dioxopentan-2-yl]-2-ethylimino-4-(methylamino)pent-3-enamide has a molecular weight of 267.33 g/mol, XLogP of 0.23, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1,5-dioxopentan-2-yl]-2-ethylimino-4-(methylamino)pent-3-enamide is sourced from PubChem (CID 173486664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).