methyl (2S)-2-(carbamoylamino)-3-(4-iodophenyl)propanoate

C11H13IN2O3 — CID 69344480

IUPACmethyl (2S)-2-(carbamoylamino)-3-(4-iodophenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(I)cc1)NC(N)=O
InChIInChI=1S/C11H13IN2O3/c1-17-10(15)9(14-11(13)16)6-7-2-4-8(12)5-3-7/h2-5,9H,6H2,1H3,(H3,13,14,16)/t9-/m0/s1
InChIKeyIIZNNLLNZQUQNB-VIFPVBQESA-N
MW348.14 g/mol
LogP1.04
Rot. Bonds4

About methyl (2S)-2-(carbamoylamino)-3-(4-iodophenyl)propanoate

methyl (2S)-2-(carbamoylamino)-3-(4-iodophenyl)propanoate (PubChem CID 69344480) has the molecular formula C11H13IN2O3 and a molecular weight of 348.14 g/mol. Its IUPAC name is methyl (2S)-2-(carbamoylamino)-3-(4-iodophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(carbamoylamino)-3-(4-iodophenyl)propanoate
PubChem CID69344480
Molecular FormulaC11H13IN2O3
Molecular Weight348.14 g/mol
Exact Mass348.00
IUPAC Namemethyl (2S)-2-(carbamoylamino)-3-(4-iodophenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(I)cc1)NC(N)=O
InChIInChI=1S/C11H13IN2O3/c1-17-10(15)9(14-11(13)16)6-7-2-4-8(12)5-3-7/h2-5,9H,6H2,1H3,(H3,13,14,16)/t9-/m0/s1
InChIKeyIIZNNLLNZQUQNB-VIFPVBQESA-N
XLogP1.04
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.14
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(chloroamino)-3-(4-iodophenyl)propanoate
CID 91079167
methyl (2S)-2-(ethoxycarbonylamino)-3-(4-iodophenyl)propanoate
CID 86276354
methyl (2R)-3-(4-iodophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 162568507
methyl (2R)-2-(carbamoylamino)-3-[3-(iodomethyl)phenyl]propanoate
CID 91099689
[(2S)-3-(4-iodophenyl)-1-methoxy-1-oxopropan-2-yl]azanium chloride
CID 10569268
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339
methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate
CID 6950955
methyl (2S)-2-(methoxycarbonylamino)-3-pyridin-4-ylpropanoate
CID 169081526
methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 56777278
methyl 2-[(4-iodophenyl)methyl]-4-oxopentanoate
CID 58560555
methyl 3-hydroxy-2-[(4-iodophenyl)methylamino]propanoate
CID 121006311
methyl 2-(ethoxycarbonylamino)-3-(4-methylphenyl)propanoate
CID 134397352

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(carbamoylamino)-3-(4-iodophenyl)propanoate?
The IUPAC name of methyl (2S)-2-(carbamoylamino)-3-(4-iodophenyl)propanoate (CID 69344480) is methyl (2S)-2-(carbamoylamino)-3-(4-iodophenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-(carbamoylamino)-3-(4-iodophenyl)propanoate?
The canonical SMILES for methyl (2S)-2-(carbamoylamino)-3-(4-iodophenyl)propanoate is COC(=O)[C@H](Cc1ccc(I)cc1)NC(N)=O.
What is the InChIKey of methyl (2S)-2-(carbamoylamino)-3-(4-iodophenyl)propanoate?
The InChIKey is IIZNNLLNZQUQNB-VIFPVBQESA-N. The full InChI is InChI=1S/C11H13IN2O3/c1-17-10(15)9(14-11(13)16)6-7-2-4-8(12)5-3-7/h2-5,9H,6H2,1H3,(H3,13,14,16)/t9-/m0/s1.
What are the key properties of methyl (2S)-2-(carbamoylamino)-3-(4-iodophenyl)propanoate?
methyl (2S)-2-(carbamoylamino)-3-(4-iodophenyl)propanoate has a molecular weight of 348.14 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(carbamoylamino)-3-(4-iodophenyl)propanoate is sourced from PubChem (CID 69344480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).