ethyl 4-[[(2S)-3-(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoate

C23H24ClN3O6 — CID 57046395

IUPACethyl 4-[[(2S)-3-(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H](CC2C=C(Cl)NO2)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C23H24ClN3O6/c1-2-31-22(29)16-8-10-17(11-9-16)25-21(28)19(12-18-13-20(24)27-33-18)26-23(30)32-14-15-6-4-3-5-7-15/h3-11,13,18-19,27H,2,12,14H2,1H3,(H,25,28)(H,26,30)/t18?,19-/m0/s1
InChIKeyCUMZDGONCCTHII-GGYWPGCISA-N
MW473.91 g/mol
LogP3.47
Rot. Bonds9

About ethyl 4-[[(2S)-3-(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoate

ethyl 4-[[(2S)-3-(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoate (PubChem CID 57046395) has the molecular formula C23H24ClN3O6 and a molecular weight of 473.91 g/mol. Its IUPAC name is ethyl 4-[[(2S)-3-(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(2S)-3-(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoate
PubChem CID57046395
Molecular FormulaC23H24ClN3O6
Molecular Weight473.91 g/mol
Exact Mass473.14
IUPAC Nameethyl 4-[[(2S)-3-(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H](CC2C=C(Cl)NO2)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C23H24ClN3O6/c1-2-31-22(29)16-8-10-17(11-9-16)25-21(28)19(12-18-13-20(24)27-33-18)26-23(30)32-14-15-6-4-3-5-7-15/h3-11,13,18-19,27H,2,12,14H2,1H3,(H,25,28)(H,26,30)/t18?,19-/m0/s1
InChIKeyCUMZDGONCCTHII-GGYWPGCISA-N
XLogP3.47
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.91
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-1-[[(2S)-1-(benzylamino)-3-(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-deuteriocarbamate
CID 56993285
benzyl N-[(2S)-1-[(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(2-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 56614796
benzyl N-[(2S)-1-[(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(3-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 56618709
(3S)-4-anilino-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10854772
(4S)-5-(4-methylanilino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 10690521
benzyl 4-[[(4S)-5-oxo-5-phenylmethoxy-4-(phenylmethoxycarbonylamino)pentanoyl]amino]benzoate
CID 139643103
benzyl N-[(2R)-1-(3,4-dimethylanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 7298999
ethane;ethyl 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoate
CID 145446038
benzyl N-[1-(3,5-dimethylanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 14440813
benzyl N-[(2S)-1-anilino-4-hydroxy-1-oxobutan-2-yl]carbamate
CID 126615842
ethyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130151248
benzyl N-[(2S)-1-(4-acetylanilino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 70792386

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2S)-3-(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(2S)-3-(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoate (CID 57046395) is ethyl 4-[[(2S)-3-(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(2S)-3-(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(2S)-3-(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@H](CC2C=C(Cl)NO2)NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of ethyl 4-[[(2S)-3-(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoate?
The InChIKey is CUMZDGONCCTHII-GGYWPGCISA-N. The full InChI is InChI=1S/C23H24ClN3O6/c1-2-31-22(29)16-8-10-17(11-9-16)25-21(28)19(12-18-13-20(24)27-33-18)26-23(30)32-14-15-6-4-3-5-7-15/h3-11,13,18-19,27H,2,12,14H2,1H3,(H,25,28)(H,26,30)/t18?,19-/m0/s1.
What are the key properties of ethyl 4-[[(2S)-3-(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoate?
ethyl 4-[[(2S)-3-(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoate has a molecular weight of 473.91 g/mol, XLogP of 3.47, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2S)-3-(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoate is sourced from PubChem (CID 57046395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).