(2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hexanoyl]amino]-3,3-dimethylbutanoic acid

C17H32N2O5 — CID 57230850

IUPAC(2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hexanoyl]amino]-3,3-dimethylbutanoic acid
SMILESCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C17H32N2O5/c1-7-8-11(15(21)19-24)12(9-10(2)3)14(20)18-13(16(22)23)17(4,5)6/h10-13,24H,7-9H2,1-6H3,(H,18,20)(H,19,21)(H,22,23)/t11-,12+,13+/m0/s1
InChIKeyYMMTYKUFDOHVCV-YNEHKIRRSA-N
MW344.45 g/mol
LogP2.19
Rot. Bonds9

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

(2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hexanoyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 57230850) has the molecular formula C17H32N2O5 and a molecular weight of 344.45 g/mol. Its IUPAC name is (2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hexanoyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hexanoyl]amino]-3,3-dimethylbutanoic acid
PubChem CID57230850
Molecular FormulaC17H32N2O5
Molecular Weight344.45 g/mol
Exact Mass344.23
IUPAC Name(2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hexanoyl]amino]-3,3-dimethylbutanoic acid
SMILESCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C17H32N2O5/c1-7-8-11(15(21)19-24)12(9-10(2)3)14(20)18-13(16(22)23)17(4,5)6/h10-13,24H,7-9H2,1-6H3,(H,18,20)(H,19,21)(H,22,23)/t11-,12+,13+/m0/s1
InChIKeyYMMTYKUFDOHVCV-YNEHKIRRSA-N
XLogP2.19
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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 (2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hexanoyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hexanoyl]amino]-3,3-dimethylbutanoic acid (CID 57230850) is (2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hexanoyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hexanoyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hexanoyl]amino]-3,3-dimethylbutanoic acid is CCC[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)hexanoyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is YMMTYKUFDOHVCV-YNEHKIRRSA-N. The full InChI is InChI=1S/C17H32N2O5/c1-7-8-11(15(21)19-24)12(9-10(2)3)14(20)18-13(16(22)23)17(4,5)6/h10-13,24H,7-9H2,1-6H3,(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)hexanoyl]amino]-3,3-dimethylbutanoic acid?
(2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hexanoyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 344.45 g/mol, XLogP of 2.19, 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)hexanoyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 57230850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).