(2S)-2-(hydroxyamino)-3-(4-iodophenyl)propanoic acid

C9H10INO3 — CID 54355080

IUPAC(2S)-2-(hydroxyamino)-3-(4-iodophenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(I)cc1)NO
InChIInChI=1S/C9H10INO3/c10-7-3-1-6(2-4-7)5-8(11-14)9(12)13/h1-4,8,11,14H,5H2,(H,12,13)/t8-/m0/s1
InChIKeyUIOAKPCGJOJNDK-QMMMGPOBSA-N
MW307.09 g/mol
LogP1.27
Rot. Bonds4

About (2S)-2-(hydroxyamino)-3-(4-iodophenyl)propanoic acid

(2S)-2-(hydroxyamino)-3-(4-iodophenyl)propanoic acid (PubChem CID 54355080) has the molecular formula C9H10INO3 and a molecular weight of 307.09 g/mol. Its IUPAC name is (2S)-2-(hydroxyamino)-3-(4-iodophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(hydroxyamino)-3-(4-iodophenyl)propanoic acid
PubChem CID54355080
Molecular FormulaC9H10INO3
Molecular Weight307.09 g/mol
Exact Mass306.97
IUPAC Name(2S)-2-(hydroxyamino)-3-(4-iodophenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(I)cc1)NO
InChIInChI=1S/C9H10INO3/c10-7-3-1-6(2-4-7)5-8(11-14)9(12)13/h1-4,8,11,14H,5H2,(H,12,13)/t8-/m0/s1
InChIKeyUIOAKPCGJOJNDK-QMMMGPOBSA-N
XLogP1.27
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.09
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(hydroxyamino)-3-(4-nitrophenyl)propanoic acid
CID 87126063
3-(4-iodophenyl)-2-(2-phenylprop-2-enoylamino)propanoic acid
CID 175853084
2-benzyl-3-[(4-iodophenyl)methyl]butanedioic acid
CID 21364662
(2S)-2-[(4-iodophenyl)carbamoylamino]-3-phenylpropanoic acid
CID 90386865
(2S)-2-(butoxycarbonylamino)-3-(4-iodophenyl)propanoic acid
CID 54102371
methyl (2S)-2-(chloroamino)-3-(4-iodophenyl)propanoate
CID 91079167
(3S)-3-(hydroxyamino)-4-phenylbutan-2-one
CID 121371812
2-[(4-fluorophenyl)methyl]-3-(4-iodophenyl)propanoic acid
CID 65477236
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;(2S)-2-(hydroxyamino)-3-phenylpropanoic acid
CID 87689118
(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 11989622
(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-iodophenyl)propanoic acid
CID 175800038
methyl (2S)-2-(carbamoylamino)-3-(4-iodophenyl)propanoate
CID 69344480

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(hydroxyamino)-3-(4-iodophenyl)propanoic acid?
The IUPAC name of (2S)-2-(hydroxyamino)-3-(4-iodophenyl)propanoic acid (CID 54355080) is (2S)-2-(hydroxyamino)-3-(4-iodophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(hydroxyamino)-3-(4-iodophenyl)propanoic acid?
The canonical SMILES for (2S)-2-(hydroxyamino)-3-(4-iodophenyl)propanoic acid is O=C(O)[C@H](Cc1ccc(I)cc1)NO.
What is the InChIKey of (2S)-2-(hydroxyamino)-3-(4-iodophenyl)propanoic acid?
The InChIKey is UIOAKPCGJOJNDK-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H10INO3/c10-7-3-1-6(2-4-7)5-8(11-14)9(12)13/h1-4,8,11,14H,5H2,(H,12,13)/t8-/m0/s1.
What are the key properties of (2S)-2-(hydroxyamino)-3-(4-iodophenyl)propanoic acid?
(2S)-2-(hydroxyamino)-3-(4-iodophenyl)propanoic acid has a molecular weight of 307.09 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(hydroxyamino)-3-(4-iodophenyl)propanoic acid is sourced from PubChem (CID 54355080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).