iodomethyl 2-methyl-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxymethyl]propanoate

C32H41IN2O10 — CID 154374576

IUPACiodomethyl 2-methyl-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxymethyl]propanoate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(C)(COC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)OCI
InChIInChI=1S/C32H41IN2O10/c1-21(2)25(34-30(39)41-16-23-12-8-6-9-13-23)27(36)43-18-32(5,29(38)45-20-33)19-44-28(37)26(22(3)4)35-31(40)42-17-24-14-10-7-11-15-24/h6-15,21-22,25-26H,16-20H2,1-5H3,(H,34,39)(H,35,40)/t25-,26-/m0/s1
InChIKeyMPWHJHMDSCNOLM-UIOOFZCWSA-N
MW740.59 g/mol
LogP4.92
Rot. Bonds16

About iodomethyl 2-methyl-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxymethyl]propanoate

iodomethyl 2-methyl-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxymethyl]propanoate (PubChem CID 154374576) has the molecular formula C32H41IN2O10 and a molecular weight of 740.59 g/mol. Its IUPAC name is iodomethyl 2-methyl-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxymethyl]propanoate.

Molecular Properties

Compound Nameiodomethyl 2-methyl-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxymethyl]propanoate
PubChem CID154374576
Molecular FormulaC32H41IN2O10
Molecular Weight740.59 g/mol
Exact Mass740.18
IUPAC Nameiodomethyl 2-methyl-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxymethyl]propanoate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(C)(COC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)OCI
InChIInChI=1S/C32H41IN2O10/c1-21(2)25(34-30(39)41-16-23-12-8-6-9-13-23)27(36)43-18-32(5,29(38)45-20-33)19-44-28(37)26(22(3)4)35-31(40)42-17-24-14-10-7-11-15-24/h6-15,21-22,25-26H,16-20H2,1-5H3,(H,34,39)(H,35,40)/t25-,26-/m0/s1
InChIKeyMPWHJHMDSCNOLM-UIOOFZCWSA-N
XLogP4.92
TPSA155.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500740.59
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2-carboxyoxy-2-methylpropyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 139931595
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyethylazanium chloride
CID 129218181
pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 90470317
[4-[2-(iodomethoxy)-2-oxoethyl]phenyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 22035926
chloromethyl 2,2-dimethyl-5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypentanoate
CID 23387570
phenacyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 3882664
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
benzyl (2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoate
CID 165166794
3-methylbut-2-enyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 11484013
[2-(dimethylamino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 9491905

Frequently Asked Questions

What is the IUPAC name of iodomethyl 2-methyl-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxymethyl]propanoate?
The IUPAC name of iodomethyl 2-methyl-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxymethyl]propanoate (CID 154374576) is iodomethyl 2-methyl-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxymethyl]propanoate.
What is the SMILES notation for iodomethyl 2-methyl-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxymethyl]propanoate?
The canonical SMILES for iodomethyl 2-methyl-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxymethyl]propanoate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(C)(COC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)OCI.
What is the InChIKey of iodomethyl 2-methyl-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxymethyl]propanoate?
The InChIKey is MPWHJHMDSCNOLM-UIOOFZCWSA-N. The full InChI is InChI=1S/C32H41IN2O10/c1-21(2)25(34-30(39)41-16-23-12-8-6-9-13-23)27(36)43-18-32(5,29(38)45-20-33)19-44-28(37)26(22(3)4)35-31(40)42-17-24-14-10-7-11-15-24/h6-15,21-22,25-26H,16-20H2,1-5H3,(H,34,39)(H,35,40)/t25-,26-/m0/s1.
What are the key properties of iodomethyl 2-methyl-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxymethyl]propanoate?
iodomethyl 2-methyl-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxymethyl]propanoate has a molecular weight of 740.59 g/mol, XLogP of 4.92, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for iodomethyl 2-methyl-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxymethyl]propanoate is sourced from PubChem (CID 154374576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).