2-(iodomethoxycarbonyloxy)ethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate

C18H24INO7 — CID 23387349

IUPAC2-(iodomethoxycarbonyloxy)ethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCCOC(=O)OCI
InChIInChI=1S/C18H24INO7/c1-3-13(2)15(16(21)24-9-10-25-18(23)27-12-19)20-17(22)26-11-14-7-5-4-6-8-14/h4-8,13,15H,3,9-12H2,1-2H3,(H,20,22)/t13-,15-/m0/s1
InChIKeyCWAJZGHPUMUMHG-ZFWWWQNUSA-N
MW493.29 g/mol
LogP3.42
Rot. Bonds10

About 2-(iodomethoxycarbonyloxy)ethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate

2-(iodomethoxycarbonyloxy)ethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 23387349) has the molecular formula C18H24INO7 and a molecular weight of 493.29 g/mol. Its IUPAC name is 2-(iodomethoxycarbonyloxy)ethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Name2-(iodomethoxycarbonyloxy)ethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
PubChem CID23387349
Molecular FormulaC18H24INO7
Molecular Weight493.29 g/mol
Exact Mass493.06
IUPAC Name2-(iodomethoxycarbonyloxy)ethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCCOC(=O)OCI
InChIInChI=1S/C18H24INO7/c1-3-13(2)15(16(21)24-9-10-25-18(23)27-12-19)20-17(22)26-11-14-7-5-4-6-8-14/h4-8,13,15H,3,9-12H2,1-2H3,(H,20,22)/t13-,15-/m0/s1
InChIKeyCWAJZGHPUMUMHG-ZFWWWQNUSA-N
XLogP3.42
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.29
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-carboxyoxyethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 139931550
heptyl 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 91699768
benzyl 2-(chloromethoxycarbonylamino)-3-methylpentanoate
CID 69427612
(2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 11350929
benzyl N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxohexan-3-yl]carbamate
CID 57158753
3-iodo-2-[2-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxyphenyl]propanoic acid
CID 173276498
benzyl N-[(2S,3R)-1-(4-acetamidoanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 2412972
benzyl N-[3-methyl-1-[12-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]dodecylamino]-1-oxopentan-2-yl]carbamate;benzyl N-[3-methyl-1-[7-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]heptylamino]-1-oxopentan-2-yl]carbamate
CID 122444345
(4-acetylphenyl) (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 9138539
2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyethylazanium chloride
CID 129218181
ethyl (2S)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 15384115
methyl 4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 77177528

Frequently Asked Questions

What is the IUPAC name of 2-(iodomethoxycarbonyloxy)ethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of 2-(iodomethoxycarbonyloxy)ethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate (CID 23387349) is 2-(iodomethoxycarbonyloxy)ethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for 2-(iodomethoxycarbonyloxy)ethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for 2-(iodomethoxycarbonyloxy)ethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate is CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCCOC(=O)OCI.
What is the InChIKey of 2-(iodomethoxycarbonyloxy)ethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is CWAJZGHPUMUMHG-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H24INO7/c1-3-13(2)15(16(21)24-9-10-25-18(23)27-12-19)20-17(22)26-11-14-7-5-4-6-8-14/h4-8,13,15H,3,9-12H2,1-2H3,(H,20,22)/t13-,15-/m0/s1.
What are the key properties of 2-(iodomethoxycarbonyloxy)ethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
2-(iodomethoxycarbonyloxy)ethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 493.29 g/mol, XLogP of 3.42, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(iodomethoxycarbonyloxy)ethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 23387349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).