iodomethyl 1-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxymethyl]-6-oxopyridine-3-carboxylate

C21H23IN2O7 — CID 70163932

IUPACiodomethyl 1-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxymethyl]-6-oxopyridine-3-carboxylate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCn1cc(C(=O)OCI)ccc1=O
InChIInChI=1S/C21H23IN2O7/c1-14(2)18(23-21(28)29-11-15-6-4-3-5-7-15)20(27)31-13-24-10-16(8-9-17(24)25)19(26)30-12-22/h3-10,14,18H,11-13H2,1-2H3,(H,23,28)/t18-/m0/s1
InChIKeyPIQXVPDZDSHLJC-SFHVURJKSA-N
MW542.33 g/mol
LogP2.85
Rot. Bonds9

About iodomethyl 1-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxymethyl]-6-oxopyridine-3-carboxylate

iodomethyl 1-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxymethyl]-6-oxopyridine-3-carboxylate (PubChem CID 70163932) has the molecular formula C21H23IN2O7 and a molecular weight of 542.33 g/mol. Its IUPAC name is iodomethyl 1-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxymethyl]-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Nameiodomethyl 1-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxymethyl]-6-oxopyridine-3-carboxylate
PubChem CID70163932
Molecular FormulaC21H23IN2O7
Molecular Weight542.33 g/mol
Exact Mass542.05
IUPAC Nameiodomethyl 1-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxymethyl]-6-oxopyridine-3-carboxylate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCn1cc(C(=O)OCI)ccc1=O
InChIInChI=1S/C21H23IN2O7/c1-14(2)18(23-21(28)29-11-15-6-4-3-5-7-15)20(27)31-13-24-10-16(8-9-17(24)25)19(26)30-12-22/h3-10,14,18H,11-13H2,1-2H3,(H,23,28)/t18-/m0/s1
InChIKeyPIQXVPDZDSHLJC-SFHVURJKSA-N
XLogP2.85
TPSA112.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.33
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

1-[2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyethyl]-6-oxopyridine-3-carboxylic acid
CID 23387470
iodomethyl 1-[1-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxyethyl]-6-oxopyridine-3-carboxylate
CID 152745634
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
iodomethyl 2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-6-oxo-1H-pyridine-3-carboxylate
CID 139911293
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
2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyethylazanium chloride
CID 129218181
pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 90470317
benzyl N-[(2S)-3-methyl-1-[7-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptylamino]-1-oxobutan-2-yl]carbamate
CID 71491088
benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate
CID 71491089
[4-[2-(iodomethoxy)-2-oxoethyl]phenyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 22035926

Frequently Asked Questions

What is the IUPAC name of iodomethyl 1-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxymethyl]-6-oxopyridine-3-carboxylate?
The IUPAC name of iodomethyl 1-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxymethyl]-6-oxopyridine-3-carboxylate (CID 70163932) is iodomethyl 1-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxymethyl]-6-oxopyridine-3-carboxylate.
What is the SMILES notation for iodomethyl 1-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxymethyl]-6-oxopyridine-3-carboxylate?
The canonical SMILES for iodomethyl 1-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxymethyl]-6-oxopyridine-3-carboxylate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCn1cc(C(=O)OCI)ccc1=O.
What is the InChIKey of iodomethyl 1-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxymethyl]-6-oxopyridine-3-carboxylate?
The InChIKey is PIQXVPDZDSHLJC-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23IN2O7/c1-14(2)18(23-21(28)29-11-15-6-4-3-5-7-15)20(27)31-13-24-10-16(8-9-17(24)25)19(26)30-12-22/h3-10,14,18H,11-13H2,1-2H3,(H,23,28)/t18-/m0/s1.
What are the key properties of iodomethyl 1-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxymethyl]-6-oxopyridine-3-carboxylate?
iodomethyl 1-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxymethyl]-6-oxopyridine-3-carboxylate has a molecular weight of 542.33 g/mol, XLogP of 2.85, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for iodomethyl 1-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxymethyl]-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 70163932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).