methyl (2S)-3-hydroxy-2-(iodoamino)propanoate

C4H8INO3 — CID 147455572

IUPACmethyl (2S)-3-hydroxy-2-(iodoamino)propanoate
SMILESCOC(=O)[C@H](CO)NI
InChIInChI=1S/C4H8INO3/c1-9-4(8)3(2-7)6-5/h3,6-7H,2H2,1H3/t3-/m0/s1
InChIKeyDYXLQEZXKUDTKI-VKHMYHEASA-N
MW245.02 g/mol
LogP-0.54
Rot. Bonds3

About methyl (2S)-3-hydroxy-2-(iodoamino)propanoate

methyl (2S)-3-hydroxy-2-(iodoamino)propanoate (PubChem CID 147455572) has the molecular formula C4H8INO3 and a molecular weight of 245.02 g/mol. Its IUPAC name is methyl (2S)-3-hydroxy-2-(iodoamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-hydroxy-2-(iodoamino)propanoate
PubChem CID147455572
Molecular FormulaC4H8INO3
Molecular Weight245.02 g/mol
Exact Mass244.95
IUPAC Namemethyl (2S)-3-hydroxy-2-(iodoamino)propanoate
SMILESCOC(=O)[C@H](CO)NI
InChIInChI=1S/C4H8INO3/c1-9-4(8)3(2-7)6-5/h3,6-7H,2H2,1H3/t3-/m0/s1
InChIKeyDYXLQEZXKUDTKI-VKHMYHEASA-N
XLogP-0.54
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.02
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(carbamoylamino)-3-hydroxypropanoate
CID 43311462
methyl 2-formamido-3-hydroxypropanoate
CID 20784540
methyl 2-(cyanoamino)-3-hydroxypropanoate
CID 107856866
CID 175878020
CID 175878020
methyl (2R)-3-hydroxy-2-[[5-[[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]propanoate
CID 90449496
methyl 2-[(2-chloroacetyl)amino]-3-hydroxypropanoate
CID 43311461
methyl (2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-methylpentanoate
CID 159698118
methyl 3-hydroxy-2-(2-methylpropoxycarbonylamino)propanoate
CID 43407128
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoate
CID 101237851
methyl (2S)-2-(tert-butylcarbamoylamino)-3-hydroxypropanoate
CID 54449855
methyl (2S)-2-amino-3-hydroxypropanoate
CID 2723731
methyl 3-hydroxy-2-[(4-iodophenyl)methylamino]propanoate
CID 121006311

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-hydroxy-2-(iodoamino)propanoate?
The IUPAC name of methyl (2S)-3-hydroxy-2-(iodoamino)propanoate (CID 147455572) is methyl (2S)-3-hydroxy-2-(iodoamino)propanoate.
What is the SMILES notation for methyl (2S)-3-hydroxy-2-(iodoamino)propanoate?
The canonical SMILES for methyl (2S)-3-hydroxy-2-(iodoamino)propanoate is COC(=O)[C@H](CO)NI.
What is the InChIKey of methyl (2S)-3-hydroxy-2-(iodoamino)propanoate?
The InChIKey is DYXLQEZXKUDTKI-VKHMYHEASA-N. The full InChI is InChI=1S/C4H8INO3/c1-9-4(8)3(2-7)6-5/h3,6-7H,2H2,1H3/t3-/m0/s1.
What are the key properties of methyl (2S)-3-hydroxy-2-(iodoamino)propanoate?
methyl (2S)-3-hydroxy-2-(iodoamino)propanoate has a molecular weight of 245.02 g/mol, XLogP of -0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-hydroxy-2-(iodoamino)propanoate is sourced from PubChem (CID 147455572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).