(2S)-N-[(2S)-1-(2-formylphenyl)-3-methylperoxypropan-2-yl]-2-(phosphanylmethylamino)pentanamide

C17H27N2O4P — CID 59957283

IUPAC(2S)-N-[(2S)-1-(2-formylphenyl)-3-methylperoxypropan-2-yl]-2-(phosphanylmethylamino)pentanamide
SMILESCCC[C@H](NCP)C(=O)N[C@H](COOC)Cc1ccccc1C=O
InChIInChI=1S/C17H27N2O4P/c1-3-6-16(18-12-24)17(21)19-15(11-23-22-2)9-13-7-4-5-8-14(13)10-20/h4-5,7-8,10,15-16,18H,3,6,9,11-12,24H2,1-2H3,(H,19,21)/t15-,16-/m0/s1
InChIKeyFSMLBCGCYCPFIB-HOTGVXAUSA-N
MW354.39 g/mol
LogP1.70
Rot. Bonds12

About (2S)-N-[(2S)-1-(2-formylphenyl)-3-methylperoxypropan-2-yl]-2-(phosphanylmethylamino)pentanamide

(2S)-N-[(2S)-1-(2-formylphenyl)-3-methylperoxypropan-2-yl]-2-(phosphanylmethylamino)pentanamide (PubChem CID 59957283) has the molecular formula C17H27N2O4P and a molecular weight of 354.39 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-(2-formylphenyl)-3-methylperoxypropan-2-yl]-2-(phosphanylmethylamino)pentanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-(2-formylphenyl)-3-methylperoxypropan-2-yl]-2-(phosphanylmethylamino)pentanamide
PubChem CID59957283
Molecular FormulaC17H27N2O4P
Molecular Weight354.39 g/mol
Exact Mass354.17
IUPAC Name(2S)-N-[(2S)-1-(2-formylphenyl)-3-methylperoxypropan-2-yl]-2-(phosphanylmethylamino)pentanamide
SMILESCCC[C@H](NCP)C(=O)N[C@H](COOC)Cc1ccccc1C=O
InChIInChI=1S/C17H27N2O4P/c1-3-6-16(18-12-24)17(21)19-15(11-23-22-2)9-13-7-4-5-8-14(13)10-20/h4-5,7-8,10,15-16,18H,3,6,9,11-12,24H2,1-2H3,(H,19,21)/t15-,16-/m0/s1
InChIKeyFSMLBCGCYCPFIB-HOTGVXAUSA-N
XLogP1.70
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2-formylphenyl)-3-methylperoxypropan-2-yl]-5-methylphosphanyl-2-(phosphanylmethylamino)pentanamide
CID 59957280
1-(2-formylphenyl)but-3-en-2-yl methyl carbonate
CID 20765022
2-(2,2-dihydroxyethyl)benzaldehyde
CID 165000650
methyl (Z)-6-[(2-formylphenyl)methyl]-7-hydroxy-2-methoxy-3-methylhept-2-enoate
CID 102302293
2-(2-methoxypentadec-6-enyl)benzaldehyde
CID 87115337
2-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]pentanoic acid
CID 120509471
2-[[2-(2-hydroxyphenyl)acetyl]amino]pentanoic acid
CID 80740485
(2R)-2-[[2-(methoxymethyl)phenyl]carbamoylamino]pentanoic acid
CID 107566509
2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630603
2-[2-(methoxymethyl)anilino]pentanoic acid
CID 83041000
(2S)-2-[(2-methoxy-2-phenylacetyl)amino]hexanoic acid
CID 107144006
(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 107563876

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-(2-formylphenyl)-3-methylperoxypropan-2-yl]-2-(phosphanylmethylamino)pentanamide?
The IUPAC name of (2S)-N-[(2S)-1-(2-formylphenyl)-3-methylperoxypropan-2-yl]-2-(phosphanylmethylamino)pentanamide (CID 59957283) is (2S)-N-[(2S)-1-(2-formylphenyl)-3-methylperoxypropan-2-yl]-2-(phosphanylmethylamino)pentanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-(2-formylphenyl)-3-methylperoxypropan-2-yl]-2-(phosphanylmethylamino)pentanamide?
The canonical SMILES for (2S)-N-[(2S)-1-(2-formylphenyl)-3-methylperoxypropan-2-yl]-2-(phosphanylmethylamino)pentanamide is CCC[C@H](NCP)C(=O)N[C@H](COOC)Cc1ccccc1C=O.
What is the InChIKey of (2S)-N-[(2S)-1-(2-formylphenyl)-3-methylperoxypropan-2-yl]-2-(phosphanylmethylamino)pentanamide?
The InChIKey is FSMLBCGCYCPFIB-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H27N2O4P/c1-3-6-16(18-12-24)17(21)19-15(11-23-22-2)9-13-7-4-5-8-14(13)10-20/h4-5,7-8,10,15-16,18H,3,6,9,11-12,24H2,1-2H3,(H,19,21)/t15-,16-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-(2-formylphenyl)-3-methylperoxypropan-2-yl]-2-(phosphanylmethylamino)pentanamide?
(2S)-N-[(2S)-1-(2-formylphenyl)-3-methylperoxypropan-2-yl]-2-(phosphanylmethylamino)pentanamide has a molecular weight of 354.39 g/mol, XLogP of 1.70, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-(2-formylphenyl)-3-methylperoxypropan-2-yl]-2-(phosphanylmethylamino)pentanamide is sourced from PubChem (CID 59957283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).