4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid

C12H14INO4 — CID 18788291

IUPAC4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESO=C(NC(CCI)C(=O)O)OCc1ccccc1
InChIInChI=1S/C12H14INO4/c13-7-6-10(11(15)16)14-12(17)18-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,17)(H,15,16)
InChIKeySMLUXZCIVOLBJP-UHFFFAOYSA-N
MW363.15 g/mol
LogP2.19
Rot. Bonds6

About 4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid

4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 18788291) has the molecular formula C12H14INO4 and a molecular weight of 363.15 g/mol. Its IUPAC name is 4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID18788291
Molecular FormulaC12H14INO4
Molecular Weight363.15 g/mol
Exact Mass363.00
IUPAC Name4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESO=C(NC(CCI)C(=O)O)OCc1ccccc1
InChIInChI=1S/C12H14INO4/c13-7-6-10(11(15)16)14-12(17)18-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,17)(H,15,16)
InChIKeySMLUXZCIVOLBJP-UHFFFAOYSA-N
XLogP2.19
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.15
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid 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

(2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 165477509
5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 14075005
4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66926655
(2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 143421754
5-fluoro-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18466026
sodium;(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid;hydride
CID 173433388
(2S)-2-(phenylmethoxycarbonylamino)hex-5-enoic acid
CID 11311574
(2S)-2-(phenylmethoxycarbonylamino)hex-5-ynoic acid
CID 66519993
(2S)-4-acetamido-2-(phenylmethoxycarbonylamino)butanoic acid
CID 135375186
(2S)-4-ethoxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 129369915
(2S)-4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 175431943
(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 10819296

Frequently Asked Questions

What is the IUPAC name of 4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of 4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid (CID 18788291) is 4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for 4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for 4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid is O=C(NC(CCI)C(=O)O)OCc1ccccc1.
What is the InChIKey of 4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is SMLUXZCIVOLBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14INO4/c13-7-6-10(11(15)16)14-12(17)18-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,17)(H,15,16).
What are the key properties of 4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid?
4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 363.15 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 18788291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).