4-[[6-[[3-methyl-1-oxo-1-(2-oxoethylamino)butan-2-yl]amino]-6-oxohexyl]amino]pent-4-enoic acid

C18H31N3O5 — CID 167245096

IUPAC4-[[6-[[3-methyl-1-oxo-1-(2-oxoethylamino)butan-2-yl]amino]-6-oxohexyl]amino]pent-4-enoic acid
SMILESC=C(CCC(=O)O)NCCCCCC(=O)NC(C(=O)NCC=O)C(C)C
InChIInChI=1S/C18H31N3O5/c1-13(2)17(18(26)20-11-12-22)21-15(23)7-5-4-6-10-19-14(3)8-9-16(24)25/h12-13,17,19H,3-11H2,1-2H3,(H,20,26)(H,21,23)(H,24,25)
InChIKeyKBYDZRWOPVCIDJ-UHFFFAOYSA-N
MW369.46 g/mol
LogP0.97
Rot. Bonds15

About 4-[[6-[[3-methyl-1-oxo-1-(2-oxoethylamino)butan-2-yl]amino]-6-oxohexyl]amino]pent-4-enoic acid

4-[[6-[[3-methyl-1-oxo-1-(2-oxoethylamino)butan-2-yl]amino]-6-oxohexyl]amino]pent-4-enoic acid (PubChem CID 167245096) has the molecular formula C18H31N3O5 and a molecular weight of 369.46 g/mol. Its IUPAC name is 4-[[6-[[3-methyl-1-oxo-1-(2-oxoethylamino)butan-2-yl]amino]-6-oxohexyl]amino]pent-4-enoic acid.

Molecular Properties

Compound Name4-[[6-[[3-methyl-1-oxo-1-(2-oxoethylamino)butan-2-yl]amino]-6-oxohexyl]amino]pent-4-enoic acid
PubChem CID167245096
Molecular FormulaC18H31N3O5
Molecular Weight369.46 g/mol
Exact Mass369.23
IUPAC Name4-[[6-[[3-methyl-1-oxo-1-(2-oxoethylamino)butan-2-yl]amino]-6-oxohexyl]amino]pent-4-enoic acid
SMILESC=C(CCC(=O)O)NCCCCCC(=O)NC(C(=O)NCC=O)C(C)C
InChIInChI=1S/C18H31N3O5/c1-13(2)17(18(26)20-11-12-22)21-15(23)7-5-4-6-10-19-14(3)8-9-16(24)25/h12-13,17,19H,3-11H2,1-2H3,(H,20,26)(H,21,23)(H,24,25)
InChIKeyKBYDZRWOPVCIDJ-UHFFFAOYSA-N
XLogP0.97
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[6-[[3-methyl-1-oxo-1-(2-oxoethylamino)butan-2-yl]amino]-6-oxohexyl]amino]pent-4-enoic acid with MolForge

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Related Compounds

4-[[(2S)-1-[4-[[(2S)-2-(3-carboxypropanoylamino)-3-methylbutanoyl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 71473815
4-[[(2S)-1-[4-[[(2S)-2-[(2-carboxyacetyl)amino]-3-methylbutanoyl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 140567814
4-[[(2S)-1-[6-[[(2S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]hexylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 89427866
N-[(2S)-3-methyl-1-[12-[[(2S)-3-methyl-2-(11-pyridin-1-ium-1-ylundecanoylamino)butanoyl]amino]dodecylamino]-1-oxobutan-2-yl]-11-pyridin-1-ium-1-ylundecanamide
CID 102302103
2-[[1-carboxy-5-[[8-[[1-(4-formamidobutylamino)-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 175746026
(2S)-2-[[(2S)-2-[[8-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 100915022
2-[[2-[[12-[[1-[(1-carboxy-2-methylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-12-oxododecanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 10371775
(2S)-2-(4-azidobutanoylamino)-N-[6-[[(2S)-2-(4-azidobutanoylamino)-3-methylbutanoyl]amino]hexyl]-3-methylbutanamide
CID 132577374
(2S)-3-methyl-N-[(2S)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-2-(pent-4-enoylamino)butanamide
CID 101122501
N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(2-methylbutanoylamino)hexanamide
CID 145289155
N-[(2R)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-11-pyridin-1-ium-1-ylundecanamide
CID 132839555
5-[[1-[[1-[2-(methoxycarbonylamino)ethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 175746178

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[[3-methyl-1-oxo-1-(2-oxoethylamino)butan-2-yl]amino]-6-oxohexyl]amino]pent-4-enoic acid?
The IUPAC name of 4-[[6-[[3-methyl-1-oxo-1-(2-oxoethylamino)butan-2-yl]amino]-6-oxohexyl]amino]pent-4-enoic acid (CID 167245096) is 4-[[6-[[3-methyl-1-oxo-1-(2-oxoethylamino)butan-2-yl]amino]-6-oxohexyl]amino]pent-4-enoic acid.
What is the SMILES notation for 4-[[6-[[3-methyl-1-oxo-1-(2-oxoethylamino)butan-2-yl]amino]-6-oxohexyl]amino]pent-4-enoic acid?
The canonical SMILES for 4-[[6-[[3-methyl-1-oxo-1-(2-oxoethylamino)butan-2-yl]amino]-6-oxohexyl]amino]pent-4-enoic acid is C=C(CCC(=O)O)NCCCCCC(=O)NC(C(=O)NCC=O)C(C)C.
What is the InChIKey of 4-[[6-[[3-methyl-1-oxo-1-(2-oxoethylamino)butan-2-yl]amino]-6-oxohexyl]amino]pent-4-enoic acid?
The InChIKey is KBYDZRWOPVCIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O5/c1-13(2)17(18(26)20-11-12-22)21-15(23)7-5-4-6-10-19-14(3)8-9-16(24)25/h12-13,17,19H,3-11H2,1-2H3,(H,20,26)(H,21,23)(H,24,25).
What are the key properties of 4-[[6-[[3-methyl-1-oxo-1-(2-oxoethylamino)butan-2-yl]amino]-6-oxohexyl]amino]pent-4-enoic acid?
4-[[6-[[3-methyl-1-oxo-1-(2-oxoethylamino)butan-2-yl]amino]-6-oxohexyl]amino]pent-4-enoic acid has a molecular weight of 369.46 g/mol, XLogP of 0.97, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[[3-methyl-1-oxo-1-(2-oxoethylamino)butan-2-yl]amino]-6-oxohexyl]amino]pent-4-enoic acid is sourced from PubChem (CID 167245096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).