[4-[2-hydroxy-3-(iodomethoxy)-3-oxoprop-1-enyl]-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyphenyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

C36H39IN2O11 — CID 139931593

IUPAC[4-[2-hydroxy-3-(iodomethoxy)-3-oxoprop-1-enyl]-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyphenyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc(C=C(O)C(=O)OCI)cc1OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C36H39IN2O11/c1-22(2)30(38-35(44)46-19-24-11-7-5-8-12-24)33(42)49-28-16-15-26(17-27(40)32(41)48-21-37)18-29(28)50-34(43)31(23(3)4)39-36(45)47-20-25-13-9-6-10-14-25/h5-18,22-23,30-31,40H,19-21H2,1-4H3,(H,38,44)(H,39,45)/t30-,31-/m0/s1
InChIKeyPLMRSFBXEUZOSS-CONSDPRKSA-N
MW802.61 g/mol
LogP6.23
Rot. Bonds15

About [4-[2-hydroxy-3-(iodomethoxy)-3-oxoprop-1-enyl]-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyphenyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

[4-[2-hydroxy-3-(iodomethoxy)-3-oxoprop-1-enyl]-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyphenyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 139931593) has the molecular formula C36H39IN2O11 and a molecular weight of 802.61 g/mol. Its IUPAC name is [4-[2-hydroxy-3-(iodomethoxy)-3-oxoprop-1-enyl]-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyphenyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name[4-[2-hydroxy-3-(iodomethoxy)-3-oxoprop-1-enyl]-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyphenyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID139931593
Molecular FormulaC36H39IN2O11
Molecular Weight802.61 g/mol
Exact Mass802.16
IUPAC Name[4-[2-hydroxy-3-(iodomethoxy)-3-oxoprop-1-enyl]-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyphenyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc(C=C(O)C(=O)OCI)cc1OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C36H39IN2O11/c1-22(2)30(38-35(44)46-19-24-11-7-5-8-12-24)33(42)49-28-16-15-26(17-27(40)32(41)48-21-37)18-29(28)50-34(43)31(23(3)4)39-36(45)47-20-25-13-9-6-10-14-25/h5-18,22-23,30-31,40H,19-21H2,1-4H3,(H,38,44)(H,39,45)/t30-,31-/m0/s1
InChIKeyPLMRSFBXEUZOSS-CONSDPRKSA-N
XLogP6.23
TPSA175.79 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.61
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3,4-bis[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy]phenyl]propanoic acid
CID 23387524
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
iodomethyl 2-methyl-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxymethyl]propanoate
CID 154374576
[4-[2-(iodomethoxy)-2-oxoethyl]phenyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 22035926
2,3-bis[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy]benzoic acid
CID 54061191
iodomethyl 2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-6-oxo-1H-pyridine-3-carboxylate
CID 139911293
(3-carboxyoxyphenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 139931558
(2,3,4,5,6-pentachlorophenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 22790965
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
3-methylbut-2-enyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 11484013
2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyethylazanium chloride
CID 129218181

Frequently Asked Questions

What is the IUPAC name of [4-[2-hydroxy-3-(iodomethoxy)-3-oxoprop-1-enyl]-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyphenyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of [4-[2-hydroxy-3-(iodomethoxy)-3-oxoprop-1-enyl]-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyphenyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (CID 139931593) is [4-[2-hydroxy-3-(iodomethoxy)-3-oxoprop-1-enyl]-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyphenyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for [4-[2-hydroxy-3-(iodomethoxy)-3-oxoprop-1-enyl]-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyphenyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for [4-[2-hydroxy-3-(iodomethoxy)-3-oxoprop-1-enyl]-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyphenyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc(C=C(O)C(=O)OCI)cc1OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of [4-[2-hydroxy-3-(iodomethoxy)-3-oxoprop-1-enyl]-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyphenyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is PLMRSFBXEUZOSS-CONSDPRKSA-N. The full InChI is InChI=1S/C36H39IN2O11/c1-22(2)30(38-35(44)46-19-24-11-7-5-8-12-24)33(42)49-28-16-15-26(17-27(40)32(41)48-21-37)18-29(28)50-34(43)31(23(3)4)39-36(45)47-20-25-13-9-6-10-14-25/h5-18,22-23,30-31,40H,19-21H2,1-4H3,(H,38,44)(H,39,45)/t30-,31-/m0/s1.
What are the key properties of [4-[2-hydroxy-3-(iodomethoxy)-3-oxoprop-1-enyl]-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyphenyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
[4-[2-hydroxy-3-(iodomethoxy)-3-oxoprop-1-enyl]-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyphenyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 802.61 g/mol, XLogP of 6.23, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-hydroxy-3-(iodomethoxy)-3-oxoprop-1-enyl]-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyphenyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 139931593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).