methyl (2R)-2-(carbamoylamino)-3-[3-(iodomethyl)phenyl]propanoate

C12H15IN2O3 — CID 91099689

IUPACmethyl (2R)-2-(carbamoylamino)-3-[3-(iodomethyl)phenyl]propanoate
SMILESCOC(=O)[C@@H](Cc1cccc(CI)c1)NC(N)=O
InChIInChI=1S/C12H15IN2O3/c1-18-11(16)10(15-12(14)17)6-8-3-2-4-9(5-8)7-13/h2-5,10H,6-7H2,1H3,(H3,14,15,17)/t10-/m1/s1
InChIKeyVDSMHEPQSNLBJI-SNVBAGLBSA-N
MW362.17 g/mol
LogP1.37
Rot. Bonds5

About methyl (2R)-2-(carbamoylamino)-3-[3-(iodomethyl)phenyl]propanoate

methyl (2R)-2-(carbamoylamino)-3-[3-(iodomethyl)phenyl]propanoate (PubChem CID 91099689) has the molecular formula C12H15IN2O3 and a molecular weight of 362.17 g/mol. Its IUPAC name is methyl (2R)-2-(carbamoylamino)-3-[3-(iodomethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(carbamoylamino)-3-[3-(iodomethyl)phenyl]propanoate
PubChem CID91099689
Molecular FormulaC12H15IN2O3
Molecular Weight362.17 g/mol
Exact Mass362.01
IUPAC Namemethyl (2R)-2-(carbamoylamino)-3-[3-(iodomethyl)phenyl]propanoate
SMILESCOC(=O)[C@@H](Cc1cccc(CI)c1)NC(N)=O
InChIInChI=1S/C12H15IN2O3/c1-18-11(16)10(15-12(14)17)6-8-3-2-4-9(5-8)7-13/h2-5,10H,6-7H2,1H3,(H3,14,15,17)/t10-/m1/s1
InChIKeyVDSMHEPQSNLBJI-SNVBAGLBSA-N
XLogP1.37
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.17
LogP ≤ 51.37
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'}

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Related Compounds

methyl (2S)-2-(carbamoylamino)-3-(4-iodophenyl)propanoate
CID 69344480
methyl 2-acetamido-3-(3-aminophenyl)propanoate
CID 10827767
methyl (2S)-2-acetamido-3-(3-chlorophenyl)propanoate
CID 11219042
methyl 3-(2-acetamido-3-methoxy-3-oxopropyl)benzoate
CID 14334484
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
(3-methylphenyl)methyl (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8895454
(2S)-2-acetamido-3-(3-hydroxyphenyl)propanoic acid;methyl (2R)-2-acetamido-3-(3-hydroxyphenyl)propanoate;methyl 2-acetamido-3-(3-hydroxyphenyl)propanoate
CID 159179016
methyl (2S)-3-(3-chlorophenyl)-2-(ethoxycarbonylamino)propanoate
CID 46900288
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339
methyl (2S)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanoate
CID 6992952
methyl (2S)-2-[(3-iodobenzoyl)amino]-3-phenylpropanoate
CID 8010917
methyl (2S)-3-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11437949

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(carbamoylamino)-3-[3-(iodomethyl)phenyl]propanoate?
The IUPAC name of methyl (2R)-2-(carbamoylamino)-3-[3-(iodomethyl)phenyl]propanoate (CID 91099689) is methyl (2R)-2-(carbamoylamino)-3-[3-(iodomethyl)phenyl]propanoate.
What is the SMILES notation for methyl (2R)-2-(carbamoylamino)-3-[3-(iodomethyl)phenyl]propanoate?
The canonical SMILES for methyl (2R)-2-(carbamoylamino)-3-[3-(iodomethyl)phenyl]propanoate is COC(=O)[C@@H](Cc1cccc(CI)c1)NC(N)=O.
What is the InChIKey of methyl (2R)-2-(carbamoylamino)-3-[3-(iodomethyl)phenyl]propanoate?
The InChIKey is VDSMHEPQSNLBJI-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H15IN2O3/c1-18-11(16)10(15-12(14)17)6-8-3-2-4-9(5-8)7-13/h2-5,10H,6-7H2,1H3,(H3,14,15,17)/t10-/m1/s1.
What are the key properties of methyl (2R)-2-(carbamoylamino)-3-[3-(iodomethyl)phenyl]propanoate?
methyl (2R)-2-(carbamoylamino)-3-[3-(iodomethyl)phenyl]propanoate has a molecular weight of 362.17 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(carbamoylamino)-3-[3-(iodomethyl)phenyl]propanoate is sourced from PubChem (CID 91099689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).