N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N'-hydroxyoctanediamide

C17H25N3O4 — CID 11002177

IUPACN-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N'-hydroxyoctanediamide
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCC(=O)NO
InChIInChI=1S/C17H25N3O4/c18-17(23)14(12-13-8-4-3-5-9-13)19-15(21)10-6-1-2-7-11-16(22)20-24/h3-5,8-9,14,24H,1-2,6-7,10-12H2,(H2,18,23)(H,19,21)(H,20,22)/t14-/m0/s1
InChIKeyBLQUOYXCNRHVJW-AWEZNQCLSA-N
MW335.40 g/mol
LogP1.05
Rot. Bonds11

About N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N'-hydroxyoctanediamide

N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N'-hydroxyoctanediamide (PubChem CID 11002177) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N'-hydroxyoctanediamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N'-hydroxyoctanediamide
PubChem CID11002177
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC NameN-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N'-hydroxyoctanediamide
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCC(=O)NO
InChIInChI=1S/C17H25N3O4/c18-17(23)14(12-13-8-4-3-5-9-13)19-15(21)10-6-1-2-7-11-16(22)20-24/h3-5,8-9,14,24H,1-2,6-7,10-12H2,(H2,18,23)(H,19,21)(H,20,22)/t14-/m0/s1
InChIKeyBLQUOYXCNRHVJW-AWEZNQCLSA-N
XLogP1.05
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

(2R)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-phenylpropanoic acid
CID 11024167
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]octadecanamide
CID 54545084
5-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-oxopentanoic acid
CID 123313269
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
(2S)-2-[[(2S)-2-[[16-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-5-(hydroxyamino)-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 11423162
(2,5-dioxopyrrolidin-1-yl) 8-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-8-oxooctanoate
CID 89032054
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-methylpent-4-enamide
CID 145273756
benzyl N-[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-oxopropyl]carbamate
CID 4075951
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N'-hydroxyoctanediamide?
The IUPAC name of N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N'-hydroxyoctanediamide (CID 11002177) is N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N'-hydroxyoctanediamide.
What is the SMILES notation for N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N'-hydroxyoctanediamide?
The canonical SMILES for N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N'-hydroxyoctanediamide is NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCC(=O)NO.
What is the InChIKey of N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N'-hydroxyoctanediamide?
The InChIKey is BLQUOYXCNRHVJW-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25N3O4/c18-17(23)14(12-13-8-4-3-5-9-13)19-15(21)10-6-1-2-7-11-16(22)20-24/h3-5,8-9,14,24H,1-2,6-7,10-12H2,(H2,18,23)(H,19,21)(H,20,22)/t14-/m0/s1.
What are the key properties of N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N'-hydroxyoctanediamide?
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N'-hydroxyoctanediamide has a molecular weight of 335.40 g/mol, XLogP of 1.05, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N'-hydroxyoctanediamide is sourced from PubChem (CID 11002177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).