1-iodoprop-2-ynyl (2S)-2-(butoxycarbonylamino)propanoate

C11H16INO4 — CID 88524259

IUPAC1-iodoprop-2-ynyl (2S)-2-(butoxycarbonylamino)propanoate
SMILESC#CC(I)OC(=O)[C@H](C)NC(=O)OCCCC
InChIInChI=1S/C11H16INO4/c1-4-6-7-16-11(15)13-8(3)10(14)17-9(12)5-2/h2,8-9H,4,6-7H2,1,3H3,(H,13,15)/t8-,9?/m0/s1
InChIKeyVJPYQBBMXYBWRT-IENPIDJESA-N
MW353.16 g/mol
LogP1.84
Rot. Bonds6

About 1-iodoprop-2-ynyl (2S)-2-(butoxycarbonylamino)propanoate

1-iodoprop-2-ynyl (2S)-2-(butoxycarbonylamino)propanoate (PubChem CID 88524259) has the molecular formula C11H16INO4 and a molecular weight of 353.16 g/mol. Its IUPAC name is 1-iodoprop-2-ynyl (2S)-2-(butoxycarbonylamino)propanoate.

Molecular Properties

Compound Name1-iodoprop-2-ynyl (2S)-2-(butoxycarbonylamino)propanoate
PubChem CID88524259
Molecular FormulaC11H16INO4
Molecular Weight353.16 g/mol
Exact Mass353.01
IUPAC Name1-iodoprop-2-ynyl (2S)-2-(butoxycarbonylamino)propanoate
SMILESC#CC(I)OC(=O)[C@H](C)NC(=O)OCCCC
InChIInChI=1S/C11H16INO4/c1-4-6-7-16-11(15)13-8(3)10(14)17-9(12)5-2/h2,8-9H,4,6-7H2,1,3H3,(H,13,15)/t8-,9?/m0/s1
InChIKeyVJPYQBBMXYBWRT-IENPIDJESA-N
XLogP1.84
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.16
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-iodoprop-2-ynyl (2S)-2-(butoxycarbonylamino)propanoate 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

heptadecyl (2S)-2-(butoxycarbonylamino)propanoate
CID 20837023
butyl N-(1-aminoethyl)carbamate
CID 87930052
tetradecyl 2-(propoxycarbonylamino)propanoate
CID 6422780
butyl N-(1-iodopropan-2-yl)carbamate
CID 54517423
(2S)-2-(hexoxycarbonylamino)propanoic acid
CID 139881168
dodecyl 2-(2-chloroethoxycarbonylamino)propanoate
CID 91720984
octyl 2-(2-chloroethoxycarbonylamino)propanoate
CID 91720964
undec-10-enyl 2-(butoxycarbonylamino)propanoate
CID 6423167
butoxycarbonylcarbamic acid
CID 22136826
propan-2-yl (3S)-2-(butoxycarbonylamino)-3-hydroxybutanoate
CID 87984973
dodecyl (2S)-2-(methoxycarbonylamino)propanoate
CID 20836777
butyl N-(1-amino-3-methylbutan-2-yl)carbamate
CID 151488236

Frequently Asked Questions

What is the IUPAC name of 1-iodoprop-2-ynyl (2S)-2-(butoxycarbonylamino)propanoate?
The IUPAC name of 1-iodoprop-2-ynyl (2S)-2-(butoxycarbonylamino)propanoate (CID 88524259) is 1-iodoprop-2-ynyl (2S)-2-(butoxycarbonylamino)propanoate.
What is the SMILES notation for 1-iodoprop-2-ynyl (2S)-2-(butoxycarbonylamino)propanoate?
The canonical SMILES for 1-iodoprop-2-ynyl (2S)-2-(butoxycarbonylamino)propanoate is C#CC(I)OC(=O)[C@H](C)NC(=O)OCCCC.
What is the InChIKey of 1-iodoprop-2-ynyl (2S)-2-(butoxycarbonylamino)propanoate?
The InChIKey is VJPYQBBMXYBWRT-IENPIDJESA-N. The full InChI is InChI=1S/C11H16INO4/c1-4-6-7-16-11(15)13-8(3)10(14)17-9(12)5-2/h2,8-9H,4,6-7H2,1,3H3,(H,13,15)/t8-,9?/m0/s1.
What are the key properties of 1-iodoprop-2-ynyl (2S)-2-(butoxycarbonylamino)propanoate?
1-iodoprop-2-ynyl (2S)-2-(butoxycarbonylamino)propanoate has a molecular weight of 353.16 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodoprop-2-ynyl (2S)-2-(butoxycarbonylamino)propanoate is sourced from PubChem (CID 88524259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).