3-iodo-2-[2-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxyphenyl]propanoic acid

C23H26INO6 — CID 173276498

IUPAC3-iodo-2-[2-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxyphenyl]propanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccccc1C(CI)C(=O)O
InChIInChI=1S/C23H26INO6/c1-3-15(2)20(25-23(29)30-14-16-9-5-4-6-10-16)22(28)31-19-12-8-7-11-17(19)18(13-24)21(26)27/h4-12,15,18,20H,3,13-14H2,1-2H3,(H,25,29)(H,26,27)/t15-,18?,20-/m0/s1
InChIKeyJLDHFFNYLSPHRO-JSFUQZLZSA-N
MW539.37 g/mol
LogP4.54
Rot. Bonds10

About 3-iodo-2-[2-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxyphenyl]propanoic acid

3-iodo-2-[2-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxyphenyl]propanoic acid (PubChem CID 173276498) has the molecular formula C23H26INO6 and a molecular weight of 539.37 g/mol. Its IUPAC name is 3-iodo-2-[2-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-iodo-2-[2-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxyphenyl]propanoic acid
PubChem CID173276498
Molecular FormulaC23H26INO6
Molecular Weight539.37 g/mol
Exact Mass539.08
IUPAC Name3-iodo-2-[2-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxyphenyl]propanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccccc1C(CI)C(=O)O
InChIInChI=1S/C23H26INO6/c1-3-15(2)20(25-23(29)30-14-16-9-5-4-6-10-16)22(28)31-19-12-8-7-11-17(19)18(13-24)21(26)27/h4-12,15,18,20H,3,13-14H2,1-2H3,(H,25,29)(H,26,27)/t15-,18?,20-/m0/s1
InChIKeyJLDHFFNYLSPHRO-JSFUQZLZSA-N
XLogP4.54
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.37
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 11350929
(2-butan-2-ylphenyl) 2-(phenylmethoxycarbonylamino)propanoate
CID 141165166
2-(iodomethoxycarbonyloxy)ethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 23387349
2-carboxyoxyethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 139931550
benzyl N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxohexan-3-yl]carbamate
CID 57158753
(4-acetylphenyl) (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 9138539
benzyl 2-(chloromethoxycarbonylamino)-3-methylpentanoate
CID 69427612
(2R,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid
CID 122408174
benzyl N-[(2R)-1-iodopropan-2-yl]carbamate
CID 11631115
heptyl 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 91699768
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
(4,7-dimethyl-2-oxochromen-5-yl) 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 71950316

Frequently Asked Questions

What is the IUPAC name of 3-iodo-2-[2-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxyphenyl]propanoic acid?
The IUPAC name of 3-iodo-2-[2-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxyphenyl]propanoic acid (CID 173276498) is 3-iodo-2-[2-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxyphenyl]propanoic acid.
What is the SMILES notation for 3-iodo-2-[2-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxyphenyl]propanoic acid?
The canonical SMILES for 3-iodo-2-[2-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxyphenyl]propanoic acid is CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccccc1C(CI)C(=O)O.
What is the InChIKey of 3-iodo-2-[2-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxyphenyl]propanoic acid?
The InChIKey is JLDHFFNYLSPHRO-JSFUQZLZSA-N. The full InChI is InChI=1S/C23H26INO6/c1-3-15(2)20(25-23(29)30-14-16-9-5-4-6-10-16)22(28)31-19-12-8-7-11-17(19)18(13-24)21(26)27/h4-12,15,18,20H,3,13-14H2,1-2H3,(H,25,29)(H,26,27)/t15-,18?,20-/m0/s1.
What are the key properties of 3-iodo-2-[2-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxyphenyl]propanoic acid?
3-iodo-2-[2-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxyphenyl]propanoic acid has a molecular weight of 539.37 g/mol, XLogP of 4.54, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-2-[2-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxyphenyl]propanoic acid is sourced from PubChem (CID 173276498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).