prop-2-enyl (2S)-5-[(3-hydroxybenzoyl)-methylamino]-2-(phenylmethoxycarbonylamino)pentanoate

C24H28N2O6 — CID 140590606

IUPACprop-2-enyl (2S)-5-[(3-hydroxybenzoyl)-methylamino]-2-(phenylmethoxycarbonylamino)pentanoate
SMILESC=CCOC(=O)[C@H](CCCN(C)C(=O)c1cccc(O)c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C24H28N2O6/c1-3-15-31-23(29)21(25-24(30)32-17-18-9-5-4-6-10-18)13-8-14-26(2)22(28)19-11-7-12-20(27)16-19/h3-7,9-12,16,21,27H,1,8,13-15,17H2,2H3,(H,25,30)/t21-/m0/s1
InChIKeyLXHWMXDZGQMSIQ-NRFANRHFSA-N
MW440.50 g/mol
LogP3.27
Rot. Bonds11

About prop-2-enyl (2S)-5-[(3-hydroxybenzoyl)-methylamino]-2-(phenylmethoxycarbonylamino)pentanoate

prop-2-enyl (2S)-5-[(3-hydroxybenzoyl)-methylamino]-2-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 140590606) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is prop-2-enyl (2S)-5-[(3-hydroxybenzoyl)-methylamino]-2-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-5-[(3-hydroxybenzoyl)-methylamino]-2-(phenylmethoxycarbonylamino)pentanoate
PubChem CID140590606
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Nameprop-2-enyl (2S)-5-[(3-hydroxybenzoyl)-methylamino]-2-(phenylmethoxycarbonylamino)pentanoate
SMILESC=CCOC(=O)[C@H](CCCN(C)C(=O)c1cccc(O)c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C24H28N2O6/c1-3-15-31-23(29)21(25-24(30)32-17-18-9-5-4-6-10-18)13-8-14-26(2)22(28)19-11-7-12-20(27)16-19/h3-7,9-12,16,21,27H,1,8,13-15,17H2,2H3,(H,25,30)/t21-/m0/s1
InChIKeyLXHWMXDZGQMSIQ-NRFANRHFSA-N
XLogP3.27
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl (2S)-3-[(3-hydroxybenzoyl)-methylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 140590608
prop-2-enyl (2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoate
CID 140590597
5-[(5-fluoro-2-hydroxybenzoyl)-methylamino]-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 66926658
prop-2-enyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 11139956
diphenacyl (2S,7S)-2,7-bis(phenylmethoxycarbonylamino)octanedioate
CID 15383000
benzyl N-[(2R)-1-oxo-1-phenylpent-4-en-2-yl]carbamate
CID 86614018
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 7408212
(2S)-5-oxo-2-(phenylmethoxycarbonylamino)-5-prop-2-enoxypentanoic acid
CID 102479995
benzyl N-[(2R)-1-[methyl(3-phenylpropyl)amino]-1-oxopropan-2-yl]carbamate
CID 10360786
(2S)-5-[acetyl(hydroxy)amino]-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 10671382
benzyl N-[(2S)-3-methyl-1-[methyl(3-phenylpropyl)amino]-1-oxobutan-2-yl]carbamate
CID 154334566
benzyl N-[(1S)-1-(3-hydroxyphenyl)but-3-enyl]carbamate
CID 175272837

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-5-[(3-hydroxybenzoyl)-methylamino]-2-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of prop-2-enyl (2S)-5-[(3-hydroxybenzoyl)-methylamino]-2-(phenylmethoxycarbonylamino)pentanoate (CID 140590606) is prop-2-enyl (2S)-5-[(3-hydroxybenzoyl)-methylamino]-2-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for prop-2-enyl (2S)-5-[(3-hydroxybenzoyl)-methylamino]-2-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for prop-2-enyl (2S)-5-[(3-hydroxybenzoyl)-methylamino]-2-(phenylmethoxycarbonylamino)pentanoate is C=CCOC(=O)[C@H](CCCN(C)C(=O)c1cccc(O)c1)NC(=O)OCc1ccccc1.
What is the InChIKey of prop-2-enyl (2S)-5-[(3-hydroxybenzoyl)-methylamino]-2-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is LXHWMXDZGQMSIQ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-3-15-31-23(29)21(25-24(30)32-17-18-9-5-4-6-10-18)13-8-14-26(2)22(28)19-11-7-12-20(27)16-19/h3-7,9-12,16,21,27H,1,8,13-15,17H2,2H3,(H,25,30)/t21-/m0/s1.
What are the key properties of prop-2-enyl (2S)-5-[(3-hydroxybenzoyl)-methylamino]-2-(phenylmethoxycarbonylamino)pentanoate?
prop-2-enyl (2S)-5-[(3-hydroxybenzoyl)-methylamino]-2-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 440.50 g/mol, XLogP of 3.27, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-5-[(3-hydroxybenzoyl)-methylamino]-2-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 140590606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).