butan-2-yl 2-[[3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-4-methylpentanoate

C21H38N2O5 — CID 20696710

IUPACbutan-2-yl 2-[[3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-4-methylpentanoate
SMILESC=CCC(C(=O)NO)C(CC(C)C)C(=O)NC(CC(C)C)C(=O)OC(C)CC
InChIInChI=1S/C21H38N2O5/c1-8-10-16(20(25)23-27)17(11-13(3)4)19(24)22-18(12-14(5)6)21(26)28-15(7)9-2/h8,13-18,27H,1,9-12H2,2-7H3,(H,22,24)(H,23,25)
InChIKeyJIZPXUHBQLQNPX-UHFFFAOYSA-N
MW398.54 g/mol
LogP3.22
Rot. Bonds13

About butan-2-yl 2-[[3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-4-methylpentanoate

butan-2-yl 2-[[3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-4-methylpentanoate (PubChem CID 20696710) has the molecular formula C21H38N2O5 and a molecular weight of 398.54 g/mol. Its IUPAC name is butan-2-yl 2-[[3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namebutan-2-yl 2-[[3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-4-methylpentanoate
PubChem CID20696710
Molecular FormulaC21H38N2O5
Molecular Weight398.54 g/mol
Exact Mass398.28
IUPAC Namebutan-2-yl 2-[[3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-4-methylpentanoate
SMILESC=CCC(C(=O)NO)C(CC(C)C)C(=O)NC(CC(C)C)C(=O)OC(C)CC
InChIInChI=1S/C21H38N2O5/c1-8-10-16(20(25)23-27)17(11-13(3)4)19(24)22-18(12-14(5)6)21(26)28-15(7)9-2/h8,13-18,27H,1,9-12H2,2-7H3,(H,22,24)(H,23,25)
InChIKeyJIZPXUHBQLQNPX-UHFFFAOYSA-N
XLogP3.22
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-[[3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-4-methylpentanoate?
The IUPAC name of butan-2-yl 2-[[3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-4-methylpentanoate (CID 20696710) is butan-2-yl 2-[[3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-4-methylpentanoate.
What is the SMILES notation for butan-2-yl 2-[[3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-4-methylpentanoate?
The canonical SMILES for butan-2-yl 2-[[3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-4-methylpentanoate is C=CCC(C(=O)NO)C(CC(C)C)C(=O)NC(CC(C)C)C(=O)OC(C)CC.
What is the InChIKey of butan-2-yl 2-[[3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-4-methylpentanoate?
The InChIKey is JIZPXUHBQLQNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O5/c1-8-10-16(20(25)23-27)17(11-13(3)4)19(24)22-18(12-14(5)6)21(26)28-15(7)9-2/h8,13-18,27H,1,9-12H2,2-7H3,(H,22,24)(H,23,25).
What are the key properties of butan-2-yl 2-[[3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-4-methylpentanoate?
butan-2-yl 2-[[3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-4-methylpentanoate has a molecular weight of 398.54 g/mol, XLogP of 3.22, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-[[3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 20696710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).