benzyl 2-[[(2S)-2-[butoxycarbonyl-(4-methoxyphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetate

C27H32N4O8S — CID 139728374

IUPACbenzyl 2-[[(2S)-2-[butoxycarbonyl-(4-methoxyphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetate
SMILESCCCCOC(=O)N([C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)OCc1ccccc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C27H32N4O8S/c1-3-4-14-38-27(34)31(40(35,36)23-12-10-22(37-2)11-13-23)24(15-21-16-28-19-30-21)26(33)29-17-25(32)39-18-20-8-6-5-7-9-20/h5-13,16,19,24H,3-4,14-15,17-18H2,1-2H3,(H,28,30)(H,29,33)/t24-/m0/s1
InChIKeyXKRCFXJLXMBKJA-DEOSSOPVSA-N
MW572.64 g/mol
LogP2.82
Rot. Bonds14

About benzyl 2-[[(2S)-2-[butoxycarbonyl-(4-methoxyphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetate

benzyl 2-[[(2S)-2-[butoxycarbonyl-(4-methoxyphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetate (PubChem CID 139728374) has the molecular formula C27H32N4O8S and a molecular weight of 572.64 g/mol. Its IUPAC name is benzyl 2-[[(2S)-2-[butoxycarbonyl-(4-methoxyphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[(2S)-2-[butoxycarbonyl-(4-methoxyphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetate
PubChem CID139728374
Molecular FormulaC27H32N4O8S
Molecular Weight572.64 g/mol
Exact Mass572.19
IUPAC Namebenzyl 2-[[(2S)-2-[butoxycarbonyl-(4-methoxyphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetate
SMILESCCCCOC(=O)N([C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)OCc1ccccc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C27H32N4O8S/c1-3-4-14-38-27(34)31(40(35,36)23-12-10-22(37-2)11-13-23)24(15-21-16-28-19-30-21)26(33)29-17-25(32)39-18-20-8-6-5-7-9-20/h5-13,16,19,24H,3-4,14-15,17-18H2,1-2H3,(H,28,30)(H,29,33)/t24-/m0/s1
InChIKeyXKRCFXJLXMBKJA-DEOSSOPVSA-N
XLogP2.82
TPSA156.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.64
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzyl 2-[[(2S)-2-[butoxycarbonyl-(4-methoxyphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetate with MolForge

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Related Compounds

benzyl N-[(2S)-1-hydrazinyl-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate
CID 10686964
(2S)-3-(1H-imidazol-5-yl)-2-[(4-methylphenyl)sulfonyl-prop-2-enoxycarbonylamino]propanoic acid
CID 156821859
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-(4-methylphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 156821846
2-[9H-fluoren-9-ylmethoxycarbonyl-(4-methylphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 175302449
benzyl 2-[[2-[(4-methoxyphenyl)sulfonylamino]acetyl]amino]acetate
CID 24643715
(2R)-2-[benzyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100582024
methyl (2S)-2-[(2-bromoacetyl)-[(4-methoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 53305748
ethyl (2S)-2-[[(2R)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 124639376
(2R)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-phenylpropanamide
CID 170380842
(2S)-2-[[(2S)-2-(hexoxycarbonylamino)-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 14890086
(2R)-N-butyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100657020
tert-butyl 2-[(4-methoxyphenyl)sulfonyl-[(2R)-3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]amino]acetate
CID 25180862

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(2S)-2-[butoxycarbonyl-(4-methoxyphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetate?
The IUPAC name of benzyl 2-[[(2S)-2-[butoxycarbonyl-(4-methoxyphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetate (CID 139728374) is benzyl 2-[[(2S)-2-[butoxycarbonyl-(4-methoxyphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[(2S)-2-[butoxycarbonyl-(4-methoxyphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetate?
The canonical SMILES for benzyl 2-[[(2S)-2-[butoxycarbonyl-(4-methoxyphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetate is CCCCOC(=O)N([C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)OCc1ccccc1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of benzyl 2-[[(2S)-2-[butoxycarbonyl-(4-methoxyphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetate?
The InChIKey is XKRCFXJLXMBKJA-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H32N4O8S/c1-3-4-14-38-27(34)31(40(35,36)23-12-10-22(37-2)11-13-23)24(15-21-16-28-19-30-21)26(33)29-17-25(32)39-18-20-8-6-5-7-9-20/h5-13,16,19,24H,3-4,14-15,17-18H2,1-2H3,(H,28,30)(H,29,33)/t24-/m0/s1.
What are the key properties of benzyl 2-[[(2S)-2-[butoxycarbonyl-(4-methoxyphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetate?
benzyl 2-[[(2S)-2-[butoxycarbonyl-(4-methoxyphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetate has a molecular weight of 572.64 g/mol, XLogP of 2.82, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(2S)-2-[butoxycarbonyl-(4-methoxyphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetate is sourced from PubChem (CID 139728374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).