[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] (2S)-2-(phenylmethoxycarbonylamino)pent-4-enoate

C22H30N2O6 — CID 11304649

IUPAC[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] (2S)-2-(phenylmethoxycarbonylamino)pent-4-enoate
SMILESC=CC[C@H](NC(=O)OCc1ccccc1)C(=O)OC[C@@H](C=C)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H30N2O6/c1-6-11-18(24-20(26)29-14-16-12-9-8-10-13-16)19(25)28-15-17(7-2)23-21(27)30-22(3,4)5/h6-10,12-13,17-18H,1-2,11,14-15H2,3-5H3,(H,23,27)(H,24,26)/t17-,18+/m1/s1
InChIKeyRWRUUTMKHZRJJA-MSOLQXFVSA-N
MW418.49 g/mol
LogP3.48
Rot. Bonds10

About [(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] (2S)-2-(phenylmethoxycarbonylamino)pent-4-enoate

[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] (2S)-2-(phenylmethoxycarbonylamino)pent-4-enoate (PubChem CID 11304649) has the molecular formula C22H30N2O6 and a molecular weight of 418.49 g/mol. Its IUPAC name is [(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] (2S)-2-(phenylmethoxycarbonylamino)pent-4-enoate.

Molecular Properties

Compound Name[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] (2S)-2-(phenylmethoxycarbonylamino)pent-4-enoate
PubChem CID11304649
Molecular FormulaC22H30N2O6
Molecular Weight418.49 g/mol
Exact Mass418.21
IUPAC Name[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] (2S)-2-(phenylmethoxycarbonylamino)pent-4-enoate
SMILESC=CC[C@H](NC(=O)OCc1ccccc1)C(=O)OC[C@@H](C=C)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H30N2O6/c1-6-11-18(24-20(26)29-14-16-12-9-8-10-13-16)19(25)28-15-17(7-2)23-21(27)30-22(3,4)5/h6-10,12-13,17-18H,1-2,11,14-15H2,3-5H3,(H,23,27)(H,24,26)/t17-,18+/m1/s1
InChIKeyRWRUUTMKHZRJJA-MSOLQXFVSA-N
XLogP3.48
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

dibenzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate
CID 67061831
[(2S)-2-(phenylmethoxycarbonylamino)but-3-enyl] acetate
CID 11076288
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10734390
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508
benzyl N-[(2R)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]but-3-en-2-yl]carbamate
CID 167414443
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
benzyl N-(6-methyl-5-oxohept-1-en-4-yl)carbamate
CID 10956741
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate
CID 177297165
benzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 124930565
2-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]pent-4-enoic acid
CID 14354258
benzyl N-[(2R)-1-oxo-1-phenylpent-4-en-2-yl]carbamate
CID 86614018
benzyl (2S)-4-(chloromethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10474162

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] (2S)-2-(phenylmethoxycarbonylamino)pent-4-enoate?
The IUPAC name of [(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] (2S)-2-(phenylmethoxycarbonylamino)pent-4-enoate (CID 11304649) is [(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] (2S)-2-(phenylmethoxycarbonylamino)pent-4-enoate.
What is the SMILES notation for [(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] (2S)-2-(phenylmethoxycarbonylamino)pent-4-enoate?
The canonical SMILES for [(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] (2S)-2-(phenylmethoxycarbonylamino)pent-4-enoate is C=CC[C@H](NC(=O)OCc1ccccc1)C(=O)OC[C@@H](C=C)NC(=O)OC(C)(C)C.
What is the InChIKey of [(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] (2S)-2-(phenylmethoxycarbonylamino)pent-4-enoate?
The InChIKey is RWRUUTMKHZRJJA-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H30N2O6/c1-6-11-18(24-20(26)29-14-16-12-9-8-10-13-16)19(25)28-15-17(7-2)23-21(27)30-22(3,4)5/h6-10,12-13,17-18H,1-2,11,14-15H2,3-5H3,(H,23,27)(H,24,26)/t17-,18+/m1/s1.
What are the key properties of [(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] (2S)-2-(phenylmethoxycarbonylamino)pent-4-enoate?
[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] (2S)-2-(phenylmethoxycarbonylamino)pent-4-enoate has a molecular weight of 418.49 g/mol, XLogP of 3.48, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] (2S)-2-(phenylmethoxycarbonylamino)pent-4-enoate is sourced from PubChem (CID 11304649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).