propan-2-yl (2S)-3-[(6-iodo-5-methoxypyridine-2-carbonyl)amino]-2-methylpropanoate

C14H19IN2O4 — CID 97247030

IUPACpropan-2-yl (2S)-3-[(6-iodo-5-methoxypyridine-2-carbonyl)amino]-2-methylpropanoate
SMILESCOc1ccc(C(=O)NC[C@H](C)C(=O)OC(C)C)nc1I
InChIInChI=1S/C14H19IN2O4/c1-8(2)21-14(19)9(3)7-16-13(18)10-5-6-11(20-4)12(15)17-10/h5-6,8-9H,7H2,1-4H3,(H,16,18)/t9-/m0/s1
InChIKeyGLWRSXBHFOSAJJ-VIFPVBQESA-N
MW406.22 g/mol
LogP2.01
Rot. Bonds6

About propan-2-yl (2S)-3-[(6-iodo-5-methoxypyridine-2-carbonyl)amino]-2-methylpropanoate

propan-2-yl (2S)-3-[(6-iodo-5-methoxypyridine-2-carbonyl)amino]-2-methylpropanoate (PubChem CID 97247030) has the molecular formula C14H19IN2O4 and a molecular weight of 406.22 g/mol. Its IUPAC name is propan-2-yl (2S)-3-[(6-iodo-5-methoxypyridine-2-carbonyl)amino]-2-methylpropanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-3-[(6-iodo-5-methoxypyridine-2-carbonyl)amino]-2-methylpropanoate
PubChem CID97247030
Molecular FormulaC14H19IN2O4
Molecular Weight406.22 g/mol
Exact Mass406.04
IUPAC Namepropan-2-yl (2S)-3-[(6-iodo-5-methoxypyridine-2-carbonyl)amino]-2-methylpropanoate
SMILESCOc1ccc(C(=O)NC[C@H](C)C(=O)OC(C)C)nc1I
InChIInChI=1S/C14H19IN2O4/c1-8(2)21-14(19)9(3)7-16-13(18)10-5-6-11(20-4)12(15)17-10/h5-6,8-9H,7H2,1-4H3,(H,16,18)/t9-/m0/s1
InChIKeyGLWRSXBHFOSAJJ-VIFPVBQESA-N
XLogP2.01
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.22
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-3-[(6-iodo-5-methoxypyridine-2-carbonyl)amino]-2-methylpropanoate?
The IUPAC name of propan-2-yl (2S)-3-[(6-iodo-5-methoxypyridine-2-carbonyl)amino]-2-methylpropanoate (CID 97247030) is propan-2-yl (2S)-3-[(6-iodo-5-methoxypyridine-2-carbonyl)amino]-2-methylpropanoate.
What is the SMILES notation for propan-2-yl (2S)-3-[(6-iodo-5-methoxypyridine-2-carbonyl)amino]-2-methylpropanoate?
The canonical SMILES for propan-2-yl (2S)-3-[(6-iodo-5-methoxypyridine-2-carbonyl)amino]-2-methylpropanoate is COc1ccc(C(=O)NC[C@H](C)C(=O)OC(C)C)nc1I.
What is the InChIKey of propan-2-yl (2S)-3-[(6-iodo-5-methoxypyridine-2-carbonyl)amino]-2-methylpropanoate?
The InChIKey is GLWRSXBHFOSAJJ-VIFPVBQESA-N. The full InChI is InChI=1S/C14H19IN2O4/c1-8(2)21-14(19)9(3)7-16-13(18)10-5-6-11(20-4)12(15)17-10/h5-6,8-9H,7H2,1-4H3,(H,16,18)/t9-/m0/s1.
What are the key properties of propan-2-yl (2S)-3-[(6-iodo-5-methoxypyridine-2-carbonyl)amino]-2-methylpropanoate?
propan-2-yl (2S)-3-[(6-iodo-5-methoxypyridine-2-carbonyl)amino]-2-methylpropanoate has a molecular weight of 406.22 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-3-[(6-iodo-5-methoxypyridine-2-carbonyl)amino]-2-methylpropanoate is sourced from PubChem (CID 97247030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).