iodomethyl 2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-6-oxo-1H-pyridine-3-carboxylate

C20H21IN2O7 — CID 139911293

IUPACiodomethyl 2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-6-oxo-1H-pyridine-3-carboxylate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1[nH]c(=O)ccc1C(=O)OCI
InChIInChI=1S/C20H21IN2O7/c1-12(2)16(23-20(27)28-10-13-6-4-3-5-7-13)19(26)30-17-14(18(25)29-11-21)8-9-15(24)22-17/h3-9,12,16H,10-11H2,1-2H3,(H,22,24)(H,23,27)/t16-/m0/s1
InChIKeyZVQDPPMJONSHBM-INIZCTEOSA-N
MW528.30 g/mol
LogP2.78
Rot. Bonds8

About iodomethyl 2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-6-oxo-1H-pyridine-3-carboxylate

iodomethyl 2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-6-oxo-1H-pyridine-3-carboxylate (PubChem CID 139911293) has the molecular formula C20H21IN2O7 and a molecular weight of 528.30 g/mol. Its IUPAC name is iodomethyl 2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-6-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameiodomethyl 2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-6-oxo-1H-pyridine-3-carboxylate
PubChem CID139911293
Molecular FormulaC20H21IN2O7
Molecular Weight528.30 g/mol
Exact Mass528.04
IUPAC Nameiodomethyl 2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-6-oxo-1H-pyridine-3-carboxylate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1[nH]c(=O)ccc1C(=O)OCI
InChIInChI=1S/C20H21IN2O7/c1-12(2)16(23-20(27)28-10-13-6-4-3-5-7-13)19(26)30-17-14(18(25)29-11-21)8-9-15(24)22-17/h3-9,12,16H,10-11H2,1-2H3,(H,22,24)(H,23,27)/t16-/m0/s1
InChIKeyZVQDPPMJONSHBM-INIZCTEOSA-N
XLogP2.78
TPSA123.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.30
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze iodomethyl 2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-6-oxo-1H-pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
[4-[2-(iodomethoxy)-2-oxoethyl]phenyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 22035926
iodomethyl 1-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxymethyl]-6-oxopyridine-3-carboxylate
CID 70163932
iodomethyl 2-methyl-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxymethyl]propanoate
CID 154374576
[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
(2,3,4,5,6-pentachlorophenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 22790965
2,3-bis[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy]benzoic acid
CID 54061191
benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373
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
benzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]carbamate
CID 70956192
benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate
CID 71491089

Frequently Asked Questions

What is the IUPAC name of iodomethyl 2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-6-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of iodomethyl 2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-6-oxo-1H-pyridine-3-carboxylate (CID 139911293) is iodomethyl 2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-6-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for iodomethyl 2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-6-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for iodomethyl 2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-6-oxo-1H-pyridine-3-carboxylate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1[nH]c(=O)ccc1C(=O)OCI.
What is the InChIKey of iodomethyl 2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-6-oxo-1H-pyridine-3-carboxylate?
The InChIKey is ZVQDPPMJONSHBM-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21IN2O7/c1-12(2)16(23-20(27)28-10-13-6-4-3-5-7-13)19(26)30-17-14(18(25)29-11-21)8-9-15(24)22-17/h3-9,12,16H,10-11H2,1-2H3,(H,22,24)(H,23,27)/t16-/m0/s1.
What are the key properties of iodomethyl 2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-6-oxo-1H-pyridine-3-carboxylate?
iodomethyl 2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-6-oxo-1H-pyridine-3-carboxylate has a molecular weight of 528.30 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for iodomethyl 2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-6-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 139911293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).