3-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-6-phenoxyhexanoyl]amino]-3,3-dimethylbutanoyl]amino]propanoic acid

C23H35N3O7 — CID 11754235

IUPAC3-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-6-phenoxyhexanoyl]amino]-3,3-dimethylbutanoyl]amino]propanoic acid
SMILESCC(C)(C)[C@H](NC(=O)[C@H](CCCCOc1ccccc1)CC(=O)NO)C(=O)NCCC(=O)O
InChIInChI=1S/C23H35N3O7/c1-23(2,3)20(22(31)24-13-12-19(28)29)25-21(30)16(15-18(27)26-32)9-7-8-14-33-17-10-5-4-6-11-17/h4-6,10-11,16,20,32H,7-9,12-15H2,1-3H3,(H,24,31)(H,25,30)(H,26,27)(H,28,29)/t16-,20-/m1/s1
InChIKeyKWXOWVYUSBDBIB-OXQOHEQNSA-N
MW465.55 g/mol
LogP1.87
Rot. Bonds14

About 3-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-6-phenoxyhexanoyl]amino]-3,3-dimethylbutanoyl]amino]propanoic acid

3-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-6-phenoxyhexanoyl]amino]-3,3-dimethylbutanoyl]amino]propanoic acid (PubChem CID 11754235) has the molecular formula C23H35N3O7 and a molecular weight of 465.55 g/mol. Its IUPAC name is 3-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-6-phenoxyhexanoyl]amino]-3,3-dimethylbutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-6-phenoxyhexanoyl]amino]-3,3-dimethylbutanoyl]amino]propanoic acid
PubChem CID11754235
Molecular FormulaC23H35N3O7
Molecular Weight465.55 g/mol
Exact Mass465.25
IUPAC Name3-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-6-phenoxyhexanoyl]amino]-3,3-dimethylbutanoyl]amino]propanoic acid
SMILESCC(C)(C)[C@H](NC(=O)[C@H](CCCCOc1ccccc1)CC(=O)NO)C(=O)NCCC(=O)O
InChIInChI=1S/C23H35N3O7/c1-23(2,3)20(22(31)24-13-12-19(28)29)25-21(30)16(15-18(27)26-32)9-7-8-14-33-17-10-5-4-6-11-17/h4-6,10-11,16,20,32H,7-9,12-15H2,1-3H3,(H,24,31)(H,25,30)(H,26,27)(H,28,29)/t16-,20-/m1/s1
InChIKeyKWXOWVYUSBDBIB-OXQOHEQNSA-N
XLogP1.87
TPSA154.06 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 51.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-Isobutyl-3-(N'-hydroxycarbonylamido)propanoyl)-O-methyltyrosinemethylamide
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Pkf-242-484
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SL422
CID 10344307
(R)-N4-hydroxy-N1-((S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl)-2-(5-phenoxypentyl)succinamide
CID 10343996
N*4*-Hydroxy-2-isobutyl-N*1*-[2-(4-methoxy-phenyl)-1-methylcarbamoyl-ethyl]-3-methyl-succinamide
CID 44293416
(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-[4-(4-methoxyphenoxy)butyl]butanediamide
CID 10048718
(7S,8R,11S)-7-N-hydroxy-11-N-methyl-9-oxo-8-[2-(4-propylphenyl)ethyl]-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7,11-dicarboxamide
CID 10324032
(7S,8R,11S)-7-N-hydroxy-11-N-methyl-9-oxo-8-(4-phenylmethoxybutyl)-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7,11-dicarboxamide
CID 44306277
(7S,8R,11S)-7-N-hydroxy-11-N-methyl-8-[3-(4-methylphenyl)propyl]-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7,11-dicarboxamide
CID 44306279
(7S,8R,11S)-8-[3-(4-ethoxyphenyl)propyl]-7-N-hydroxy-11-N-methyl-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7,11-dicarboxamide
CID 44330095
CID 9887544
CID 9887544
(R)-N4-hydroxy-N1-((S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl)-2-(4-phenoxybutyl)succinamide
CID 9954953

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-6-phenoxyhexanoyl]amino]-3,3-dimethylbutanoyl]amino]propanoic acid?
The IUPAC name of 3-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-6-phenoxyhexanoyl]amino]-3,3-dimethylbutanoyl]amino]propanoic acid (CID 11754235) is 3-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-6-phenoxyhexanoyl]amino]-3,3-dimethylbutanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-6-phenoxyhexanoyl]amino]-3,3-dimethylbutanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-6-phenoxyhexanoyl]amino]-3,3-dimethylbutanoyl]amino]propanoic acid is CC(C)(C)[C@H](NC(=O)[C@H](CCCCOc1ccccc1)CC(=O)NO)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-6-phenoxyhexanoyl]amino]-3,3-dimethylbutanoyl]amino]propanoic acid?
The InChIKey is KWXOWVYUSBDBIB-OXQOHEQNSA-N. The full InChI is InChI=1S/C23H35N3O7/c1-23(2,3)20(22(31)24-13-12-19(28)29)25-21(30)16(15-18(27)26-32)9-7-8-14-33-17-10-5-4-6-11-17/h4-6,10-11,16,20,32H,7-9,12-15H2,1-3H3,(H,24,31)(H,25,30)(H,26,27)(H,28,29)/t16-,20-/m1/s1.
What are the key properties of 3-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-6-phenoxyhexanoyl]amino]-3,3-dimethylbutanoyl]amino]propanoic acid?
3-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-6-phenoxyhexanoyl]amino]-3,3-dimethylbutanoyl]amino]propanoic acid has a molecular weight of 465.55 g/mol, XLogP of 1.87, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-6-phenoxyhexanoyl]amino]-3,3-dimethylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 11754235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).