ethyl (2S)-2-(benzylsulfonylamino)-3-[(2R)-3-oxo-2-[3-(phenylmethoxycarbonylamino)propyl]-4H-1,4-benzoxazin-6-yl]propanoate

C31H35N3O8S — CID 70067327

IUPACethyl (2S)-2-(benzylsulfonylamino)-3-[(2R)-3-oxo-2-[3-(phenylmethoxycarbonylamino)propyl]-4H-1,4-benzoxazin-6-yl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc2c(c1)NC(=O)[C@@H](CCCNC(=O)OCc1ccccc1)O2)NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C31H35N3O8S/c1-2-40-30(36)26(34-43(38,39)21-23-12-7-4-8-13-23)19-24-15-16-27-25(18-24)33-29(35)28(42-27)14-9-17-32-31(37)41-20-22-10-5-3-6-11-22/h3-8,10-13,15-16,18,26,28,34H,2,9,14,17,19-21H2,1H3,(H,32,37)(H,33,35)/t26-,28+/m0/s1
InChIKeyDKKASJOMSBYNKT-XTEPFMGCSA-N
MW609.70 g/mol
LogP3.69
Rot. Bonds14

About ethyl (2S)-2-(benzylsulfonylamino)-3-[(2R)-3-oxo-2-[3-(phenylmethoxycarbonylamino)propyl]-4H-1,4-benzoxazin-6-yl]propanoate

ethyl (2S)-2-(benzylsulfonylamino)-3-[(2R)-3-oxo-2-[3-(phenylmethoxycarbonylamino)propyl]-4H-1,4-benzoxazin-6-yl]propanoate (PubChem CID 70067327) has the molecular formula C31H35N3O8S and a molecular weight of 609.70 g/mol. Its IUPAC name is ethyl (2S)-2-(benzylsulfonylamino)-3-[(2R)-3-oxo-2-[3-(phenylmethoxycarbonylamino)propyl]-4H-1,4-benzoxazin-6-yl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(benzylsulfonylamino)-3-[(2R)-3-oxo-2-[3-(phenylmethoxycarbonylamino)propyl]-4H-1,4-benzoxazin-6-yl]propanoate
PubChem CID70067327
Molecular FormulaC31H35N3O8S
Molecular Weight609.70 g/mol
Exact Mass609.21
IUPAC Nameethyl (2S)-2-(benzylsulfonylamino)-3-[(2R)-3-oxo-2-[3-(phenylmethoxycarbonylamino)propyl]-4H-1,4-benzoxazin-6-yl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc2c(c1)NC(=O)[C@@H](CCCNC(=O)OCc1ccccc1)O2)NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C31H35N3O8S/c1-2-40-30(36)26(34-43(38,39)21-23-12-7-4-8-13-23)19-24-15-16-27-25(18-24)33-29(35)28(42-27)14-9-17-32-31(37)41-20-22-10-5-3-6-11-22/h3-8,10-13,15-16,18,26,28,34H,2,9,14,17,19-21H2,1H3,(H,32,37)(H,33,35)/t26-,28+/m0/s1
InChIKeyDKKASJOMSBYNKT-XTEPFMGCSA-N
XLogP3.69
TPSA149.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.70
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-3-[(2R)-3-oxo-2-[3-(phenylmethoxycarbonylamino)propyl]-4H-1,4-benzoxazin-6-yl]propanoate
CID 91067659
benzyl (2S)-3-[2-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(butylsulfonylamino)propanoate
CID 70069658
ethyl (2S)-2-(butylsulfonylamino)-3-[(2R)-2-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoate
CID 69144193
2-(2,2-dimethylpropoxycarbonylamino)-3-[3-oxo-2-(3-oxo-3-phenylmethoxypropyl)-4H-1,4-benzoxazin-6-yl]propanoic acid
CID 69218340
benzyl 3-[3-(ethoxycarbonylamino)propyl]-4-oxoazetidine-2-carboxylate
CID 20716006
ethyl (2S)-3-[(2R)-2-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(methylamino)propanoate
CID 58664776
(2S)-3-[2-(carboxymethyl)-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 20582997
(2S)-2-(butylsulfonylamino)-3-[2-[2-(1H-imidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoic acid
CID 20583040
ethyl (2S)-3-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2-(phenylmethoxycarbonylamino)propanoate
CID 57010821
ethyl 2-hydroxy-6-(phenylmethoxycarbonylamino)hexanoate
CID 21392364
ethyl 3-(3,4-dihydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 14562832
benzyl 2-(butylsulfonylamino)-3-(4-iodophenyl)propanoate
CID 140990978

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(benzylsulfonylamino)-3-[(2R)-3-oxo-2-[3-(phenylmethoxycarbonylamino)propyl]-4H-1,4-benzoxazin-6-yl]propanoate?
The IUPAC name of ethyl (2S)-2-(benzylsulfonylamino)-3-[(2R)-3-oxo-2-[3-(phenylmethoxycarbonylamino)propyl]-4H-1,4-benzoxazin-6-yl]propanoate (CID 70067327) is ethyl (2S)-2-(benzylsulfonylamino)-3-[(2R)-3-oxo-2-[3-(phenylmethoxycarbonylamino)propyl]-4H-1,4-benzoxazin-6-yl]propanoate.
What is the SMILES notation for ethyl (2S)-2-(benzylsulfonylamino)-3-[(2R)-3-oxo-2-[3-(phenylmethoxycarbonylamino)propyl]-4H-1,4-benzoxazin-6-yl]propanoate?
The canonical SMILES for ethyl (2S)-2-(benzylsulfonylamino)-3-[(2R)-3-oxo-2-[3-(phenylmethoxycarbonylamino)propyl]-4H-1,4-benzoxazin-6-yl]propanoate is CCOC(=O)[C@H](Cc1ccc2c(c1)NC(=O)[C@@H](CCCNC(=O)OCc1ccccc1)O2)NS(=O)(=O)Cc1ccccc1.
What is the InChIKey of ethyl (2S)-2-(benzylsulfonylamino)-3-[(2R)-3-oxo-2-[3-(phenylmethoxycarbonylamino)propyl]-4H-1,4-benzoxazin-6-yl]propanoate?
The InChIKey is DKKASJOMSBYNKT-XTEPFMGCSA-N. The full InChI is InChI=1S/C31H35N3O8S/c1-2-40-30(36)26(34-43(38,39)21-23-12-7-4-8-13-23)19-24-15-16-27-25(18-24)33-29(35)28(42-27)14-9-17-32-31(37)41-20-22-10-5-3-6-11-22/h3-8,10-13,15-16,18,26,28,34H,2,9,14,17,19-21H2,1H3,(H,32,37)(H,33,35)/t26-,28+/m0/s1.
What are the key properties of ethyl (2S)-2-(benzylsulfonylamino)-3-[(2R)-3-oxo-2-[3-(phenylmethoxycarbonylamino)propyl]-4H-1,4-benzoxazin-6-yl]propanoate?
ethyl (2S)-2-(benzylsulfonylamino)-3-[(2R)-3-oxo-2-[3-(phenylmethoxycarbonylamino)propyl]-4H-1,4-benzoxazin-6-yl]propanoate has a molecular weight of 609.70 g/mol, XLogP of 3.69, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(benzylsulfonylamino)-3-[(2R)-3-oxo-2-[3-(phenylmethoxycarbonylamino)propyl]-4H-1,4-benzoxazin-6-yl]propanoate is sourced from PubChem (CID 70067327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).