(2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-3,3-dimethylbutanoic acid

C17H30N2O5 — CID 57109817

IUPAC(2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-3,3-dimethylbutanoic acid
SMILESC=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C17H30N2O5/c1-7-8-11(15(21)19-24)12(9-10(2)3)14(20)18-13(16(22)23)17(4,5)6/h7,10-13,24H,1,8-9H2,2-6H3,(H,18,20)(H,19,21)(H,22,23)/t11-,12+,13+/m0/s1
InChIKeyHPUYWYQKYDHMNA-YNEHKIRRSA-N
MW342.44 g/mol
LogP1.96
Rot. Bonds9

About (2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-3,3-dimethylbutanoic acid

(2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 57109817) has the molecular formula C17H30N2O5 and a molecular weight of 342.44 g/mol. Its IUPAC name is (2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-3,3-dimethylbutanoic acid
PubChem CID57109817
Molecular FormulaC17H30N2O5
Molecular Weight342.44 g/mol
Exact Mass342.22
IUPAC Name(2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-3,3-dimethylbutanoic acid
SMILESC=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C17H30N2O5/c1-7-8-11(15(21)19-24)12(9-10(2)3)14(20)18-13(16(22)23)17(4,5)6/h7,10-13,24H,1,8-9H2,2-6H3,(H,18,20)(H,19,21)(H,22,23)/t11-,12+,13+/m0/s1
InChIKeyHPUYWYQKYDHMNA-YNEHKIRRSA-N
XLogP1.96
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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'}

Analyze (2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-3,3-dimethylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-prop-2-enylbutanediamide
CID 9855374
(2S,3R)-N'-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N-hydroxy-2-methyl-3-(2-methylpropyl)-2-prop-2-enylbutanediamide
CID 44281563
Propan-2-yl 2-[[3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-3,3-dimethylbutanoate
CID 9843065
2-Methoxyethyl 2-[[3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-3,3-dimethylbutanoate
CID 9952829
Butan-2-yl 2-[[3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-4-methylpentanoate
CID 20696710
Cyclopentyl 2-[[3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-3,3-dimethylbutanoate
CID 23391721
Methyl 3-[[3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-2,2-dimethyl-4-(methylamino)-4-oxobutanoate
CID 53903056
N-[3,3-diethyl-1-(methylamino)-1-oxopentan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-prop-2-enylbutanediamide
CID 54560986
cyclopentyl (2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-3,3-dimethylbutanoate
CID 57002493
propan-2-yl (2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-3,3-dimethylbutanoate
CID 57224545
(2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hexanoyl]amino]-3,3-dimethylbutanoic acid
CID 57230850
2-methoxyethyl (2R)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-3,3-dimethylbutanoate
CID 59914944

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-3,3-dimethylbutanoic acid (CID 57109817) is (2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-3,3-dimethylbutanoic acid is C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is HPUYWYQKYDHMNA-YNEHKIRRSA-N. The full InChI is InChI=1S/C17H30N2O5/c1-7-8-11(15(21)19-24)12(9-10(2)3)14(20)18-13(16(22)23)17(4,5)6/h7,10-13,24H,1,8-9H2,2-6H3,(H,18,20)(H,19,21)(H,22,23)/t11-,12+,13+/m0/s1.
What are the key properties of (2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-3,3-dimethylbutanoic acid?
(2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 342.44 g/mol, XLogP of 1.96, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 57109817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).