(2S)-2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]-methylamino]-4-methylpentanoic acid

C17H24N2O5 — CID 88685249

IUPAC(2S)-2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]-methylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N(C)C(=O)C(Cc1ccccc1)C(=O)NO
InChIInChI=1S/C17H24N2O5/c1-11(2)9-14(17(22)23)19(3)16(21)13(15(20)18-24)10-12-7-5-4-6-8-12/h4-8,11,13-14,24H,9-10H2,1-3H3,(H,18,20)(H,22,23)/t13?,14-/m0/s1
InChIKeyRCZAZADERQLRCO-KZUDCZAMSA-N
MW336.39 g/mol
LogP1.31
Rot. Bonds8

About (2S)-2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]-methylamino]-4-methylpentanoic acid

(2S)-2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]-methylamino]-4-methylpentanoic acid (PubChem CID 88685249) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is (2S)-2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]-methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]-methylamino]-4-methylpentanoic acid
PubChem CID88685249
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Name(2S)-2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]-methylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N(C)C(=O)C(Cc1ccccc1)C(=O)NO
InChIInChI=1S/C17H24N2O5/c1-11(2)9-14(17(22)23)19(3)16(21)13(15(20)18-24)10-12-7-5-4-6-8-12/h4-8,11,13-14,24H,9-10H2,1-3H3,(H,18,20)(H,22,23)/t13?,14-/m0/s1
InChIKeyRCZAZADERQLRCO-KZUDCZAMSA-N
XLogP1.31
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid
CID 162703978
(2S)-2-[methyl-[(2S)-4-methyl-2-[(3-phenyl-1-phosphonopropyl)amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 174426163
(2S)-N'-hydroxy-N-methyl-N-[1-(methylamino)-1-oxo-4-phenylbutan-2-yl]-2-(2-methylpropyl)butanediamide
CID 89240992
methyl (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 24778176
2-[(2-amino-3-phenylpropanoyl)-(carboxymethyl)amino]-4-methylpentanoic acid
CID 118324918
2-benzyl-4-methylpentanoic acid
CID 15416243
(2R)-2-amino-N-methyl-N-(4-methylpentan-2-yl)-3-phenylpropanamide
CID 78985610
2-benzyl-N-hydroxy-N'-[2-(3-methylbutylamino)-2-oxoethyl]propanediamide
CID 13242802
2-[benzyl-[methyl(phenyl)phosphoryl]amino]-N-hydroxy-4-methylpentanamide
CID 4328
(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanoic acid
CID 175780795
2-[carbonochloridoyl(methyl)amino]-3-phenylpropanoic acid
CID 154004166
(3S)-3-amino-4-[[(1S)-1-carboxy-2-phenylethyl]-methylamino]-4-oxobutanoic acid
CID 22807550

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]-methylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]-methylamino]-4-methylpentanoic acid (CID 88685249) is (2S)-2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]-methylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]-methylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]-methylamino]-4-methylpentanoic acid is CC(C)C[C@@H](C(=O)O)N(C)C(=O)C(Cc1ccccc1)C(=O)NO.
What is the InChIKey of (2S)-2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]-methylamino]-4-methylpentanoic acid?
The InChIKey is RCZAZADERQLRCO-KZUDCZAMSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-11(2)9-14(17(22)23)19(3)16(21)13(15(20)18-24)10-12-7-5-4-6-8-12/h4-8,11,13-14,24H,9-10H2,1-3H3,(H,18,20)(H,22,23)/t13?,14-/m0/s1.
What are the key properties of (2S)-2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]-methylamino]-4-methylpentanoic acid?
(2S)-2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]-methylamino]-4-methylpentanoic acid has a molecular weight of 336.39 g/mol, XLogP of 1.31, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]-methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 88685249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).