ethyl (2S)-2-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate

C24H31N5O5 — CID 70082226

IUPACethyl (2S)-2-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)N(NC(=O)c1cccc(/N=C/NN)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H31N5O5/c1-5-33-22(31)20(14-17-10-7-6-8-11-17)29(23(32)34-24(2,3)4)28-21(30)18-12-9-13-19(15-18)26-16-27-25/h6-13,15-16,20H,5,14,25H2,1-4H3,(H,26,27)(H,28,30)/t20-/m0/s1
InChIKeyJIWLVPFXBVKKDE-FQEVSTJZSA-N
MW469.54 g/mol
LogP2.87
Rot. Bonds8

About ethyl (2S)-2-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate

ethyl (2S)-2-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate (PubChem CID 70082226) has the molecular formula C24H31N5O5 and a molecular weight of 469.54 g/mol. Its IUPAC name is ethyl (2S)-2-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
PubChem CID70082226
Molecular FormulaC24H31N5O5
Molecular Weight469.54 g/mol
Exact Mass469.23
IUPAC Nameethyl (2S)-2-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)N(NC(=O)c1cccc(/N=C/NN)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H31N5O5/c1-5-33-22(31)20(14-17-10-7-6-8-11-17)29(23(32)34-24(2,3)4)28-21(30)18-12-9-13-19(15-18)26-16-27-25/h6-13,15-16,20H,5,14,25H2,1-4H3,(H,26,27)(H,28,30)/t20-/m0/s1
InChIKeyJIWLVPFXBVKKDE-FQEVSTJZSA-N
XLogP2.87
TPSA135.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (2S)-2-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

ethyl 2-[[3-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]methyl]phenyl]methyl]butanoate
CID 70211012
(2S)-2-(3,3-dimethylbutanoylamino)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid
CID 70073147
tert-butyl N-(1-diethoxyphosphoryl-2-phenylethyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 15655170
3-[4-[[3-(hydrazinylmethylideneamino)phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 21191381
(2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(methoxycarbonylamino)propanoic acid
CID 70071196
tert-butyl N-[(2R)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 54358970
2-[2-[1-ethoxy-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-1-oxopropan-2-yl]phenoxy]acetic acid
CID 174397633
ethyl (2S)-2-[[3-(5-ethoxy-2,4-dioxopentyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 162156806
(2S)-2-acetamido-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid
CID 70071604
(2S)-3-(4-butylphenyl)-2-[2-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]propanoic acid
CID 67388326
[2-(dimethylamino)-2-oxoethyl] 3-(3,5-dichlorophenyl)-2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]propanoate
CID 70203017
tert-butyl N-[(2R)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 10494880

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate (CID 70082226) is ethyl (2S)-2-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate is CCOC(=O)[C@H](Cc1ccccc1)N(NC(=O)c1cccc(/N=C/NN)c1)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2S)-2-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate?
The InChIKey is JIWLVPFXBVKKDE-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H31N5O5/c1-5-33-22(31)20(14-17-10-7-6-8-11-17)29(23(32)34-24(2,3)4)28-21(30)18-12-9-13-19(15-18)26-16-27-25/h6-13,15-16,20H,5,14,25H2,1-4H3,(H,26,27)(H,28,30)/t20-/m0/s1.
What are the key properties of ethyl (2S)-2-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate?
ethyl (2S)-2-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate has a molecular weight of 469.54 g/mol, XLogP of 2.87, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 70082226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).