tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-oxo-2-prop-2-enoxyethyl)-phenylmethoxycarbonylamino]propanoate

C25H36N2O8 — CID 10323385

IUPACtert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-oxo-2-prop-2-enoxyethyl)-phenylmethoxycarbonylamino]propanoate
SMILESC=CCOC(=O)CN(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C25H36N2O8/c1-8-14-32-20(28)16-27(23(31)33-17-18-12-10-9-11-13-18)15-19(21(29)34-24(2,3)4)26-22(30)35-25(5,6)7/h8-13,19H,1,14-17H2,2-7H3,(H,26,30)/t19-/m0/s1
InChIKeyIHXWQQOECWTHFL-IBGZPJMESA-N
MW492.57 g/mol
LogP3.59
Rot. Bonds10

About tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-oxo-2-prop-2-enoxyethyl)-phenylmethoxycarbonylamino]propanoate

tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-oxo-2-prop-2-enoxyethyl)-phenylmethoxycarbonylamino]propanoate (PubChem CID 10323385) has the molecular formula C25H36N2O8 and a molecular weight of 492.57 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-oxo-2-prop-2-enoxyethyl)-phenylmethoxycarbonylamino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-oxo-2-prop-2-enoxyethyl)-phenylmethoxycarbonylamino]propanoate
PubChem CID10323385
Molecular FormulaC25H36N2O8
Molecular Weight492.57 g/mol
Exact Mass492.25
IUPAC Nametert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-oxo-2-prop-2-enoxyethyl)-phenylmethoxycarbonylamino]propanoate
SMILESC=CCOC(=O)CN(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C25H36N2O8/c1-8-14-32-20(28)16-27(23(31)33-17-18-12-10-9-11-13-18)15-19(21(29)34-24(2,3)4)26-22(30)35-25(5,6)7/h8-13,19H,1,14-17H2,2-7H3,(H,26,30)/t19-/m0/s1
InChIKeyIHXWQQOECWTHFL-IBGZPJMESA-N
XLogP3.59
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoic acid
CID 10643364
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
benzyl 2-[2-methylpent-4-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 146628905
benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoate
CID 58903925
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10734390
prop-2-enyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
CID 123190001
prop-2-enyl 2-[9H-fluoren-9-ylmethoxycarbonyl-[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]acetyl]amino]ethyl]amino]acetate
CID 101062682
dibenzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate
CID 67061831
1-O-benzyl 4-O-prop-2-enyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylbutanedioate
CID 59932699
ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(phenylmethoxycarbonylamino)propyl]amino]acetate
CID 22727258
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate
CID 177297165
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-oxo-2-prop-2-enoxyethyl)-phenylmethoxycarbonylamino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-oxo-2-prop-2-enoxyethyl)-phenylmethoxycarbonylamino]propanoate (CID 10323385) is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-oxo-2-prop-2-enoxyethyl)-phenylmethoxycarbonylamino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-oxo-2-prop-2-enoxyethyl)-phenylmethoxycarbonylamino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-oxo-2-prop-2-enoxyethyl)-phenylmethoxycarbonylamino]propanoate is C=CCOC(=O)CN(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-oxo-2-prop-2-enoxyethyl)-phenylmethoxycarbonylamino]propanoate?
The InChIKey is IHXWQQOECWTHFL-IBGZPJMESA-N. The full InChI is InChI=1S/C25H36N2O8/c1-8-14-32-20(28)16-27(23(31)33-17-18-12-10-9-11-13-18)15-19(21(29)34-24(2,3)4)26-22(30)35-25(5,6)7/h8-13,19H,1,14-17H2,2-7H3,(H,26,30)/t19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-oxo-2-prop-2-enoxyethyl)-phenylmethoxycarbonylamino]propanoate?
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-oxo-2-prop-2-enoxyethyl)-phenylmethoxycarbonylamino]propanoate has a molecular weight of 492.57 g/mol, XLogP of 3.59, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-oxo-2-prop-2-enoxyethyl)-phenylmethoxycarbonylamino]propanoate is sourced from PubChem (CID 10323385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).