2-[[2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylhexanoic acid

C19H28N2O5 — CID 22673435

IUPAC2-[[2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylhexanoic acid
SMILESCCCC(C)(C)C(NC(=O)C(Cc1ccccc1)CN(O)C=O)C(=O)O
InChIInChI=1S/C19H28N2O5/c1-4-10-19(2,3)16(18(24)25)20-17(23)15(12-21(26)13-22)11-14-8-6-5-7-9-14/h5-9,13,15-16,26H,4,10-12H2,1-3H3,(H,20,23)(H,24,25)
InChIKeyWJTULAQQSAOFMD-UHFFFAOYSA-N
MW364.44 g/mol
LogP2.09
Rot. Bonds11

About 2-[[2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylhexanoic acid

2-[[2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylhexanoic acid (PubChem CID 22673435) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is 2-[[2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylhexanoic acid.

Molecular Properties

Compound Name2-[[2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylhexanoic acid
PubChem CID22673435
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Name2-[[2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylhexanoic acid
SMILESCCCC(C)(C)C(NC(=O)C(Cc1ccccc1)CN(O)C=O)C(=O)O
InChIInChI=1S/C19H28N2O5/c1-4-10-19(2,3)16(18(24)25)20-17(23)15(12-21(26)13-22)11-14-8-6-5-7-9-14/h5-9,13,15-16,26H,4,10-12H2,1-3H3,(H,20,23)(H,24,25)
InChIKeyWJTULAQQSAOFMD-UHFFFAOYSA-N
XLogP2.09
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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)-2-[[2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]-3-phenylpropanoic acid
CID 54496020
(2S)-2-benzyl-3-[[(2R)-2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]propanoic acid
CID 165152538
N-[1-[benzyl(2-phenylethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]hexanamide
CID 22096262
2-benzyl-3-[formyl(hydroxy)amino]propanamide
CID 87592529
(2R)-2-[[formyl(hydroxy)amino]methyl]-N-[(2S)-1-(furan-2-yl)-3,3-dimethyl-1-oxobutan-2-yl]hexanamide
CID 21305227
(2R)-N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]hexanamide;(2R)-N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(phenylmethoxy)amino]methyl]hexanamide
CID 158362695
cyclopentyl 2-[[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]amino]-2-phenylacetate
CID 59918989
benzyl 2-(dimethylcarbamoyl)-4-[2-[[formyl(hydroxy)amino]methyl]hexanoylamino]butanoate
CID 87947779
2-[(2-amino-3-phenylpropanoyl)amino]-3,3-dimethylbutanoic acid
CID 61162163
(2S)-2-[[(2R)-2-benzyl-5,5-dimethyl-4-oxohexanoyl]amino]hexanoic acid
CID 18659792
(2R)-N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(phenylmethoxy)amino]methyl]hexanamide
CID 59902207
N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]heptanamide
CID 59902226

Frequently Asked Questions

What is the IUPAC name of 2-[[2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylhexanoic acid?
The IUPAC name of 2-[[2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylhexanoic acid (CID 22673435) is 2-[[2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylhexanoic acid.
What is the SMILES notation for 2-[[2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylhexanoic acid?
The canonical SMILES for 2-[[2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylhexanoic acid is CCCC(C)(C)C(NC(=O)C(Cc1ccccc1)CN(O)C=O)C(=O)O.
What is the InChIKey of 2-[[2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylhexanoic acid?
The InChIKey is WJTULAQQSAOFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5/c1-4-10-19(2,3)16(18(24)25)20-17(23)15(12-21(26)13-22)11-14-8-6-5-7-9-14/h5-9,13,15-16,26H,4,10-12H2,1-3H3,(H,20,23)(H,24,25).
What are the key properties of 2-[[2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylhexanoic acid?
2-[[2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylhexanoic acid has a molecular weight of 364.44 g/mol, XLogP of 2.09, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylhexanoic acid is sourced from PubChem (CID 22673435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).