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

C13H16INO4 — CID 86276354

IUPACmethyl (2S)-2-(ethoxycarbonylamino)-3-(4-iodophenyl)propanoate
SMILESCCOC(=O)N[C@@H](Cc1ccc(I)cc1)C(=O)OC
InChIInChI=1S/C13H16INO4/c1-3-19-13(17)15-11(12(16)18-2)8-9-4-6-10(14)7-5-9/h4-7,11H,3,8H2,1-2H3,(H,15,17)/t11-/m0/s1
InChIKeyFJPWIMNTMVMCRZ-NSHDSACASA-N
MW377.18 g/mol
LogP2.12
Rot. Bonds5

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

methyl (2S)-2-(ethoxycarbonylamino)-3-(4-iodophenyl)propanoate (PubChem CID 86276354) has the molecular formula C13H16INO4 and a molecular weight of 377.18 g/mol. Its IUPAC name is methyl (2S)-2-(ethoxycarbonylamino)-3-(4-iodophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(ethoxycarbonylamino)-3-(4-iodophenyl)propanoate
PubChem CID86276354
Molecular FormulaC13H16INO4
Molecular Weight377.18 g/mol
Exact Mass377.01
IUPAC Namemethyl (2S)-2-(ethoxycarbonylamino)-3-(4-iodophenyl)propanoate
SMILESCCOC(=O)N[C@@H](Cc1ccc(I)cc1)C(=O)OC
InChIInChI=1S/C13H16INO4/c1-3-19-13(17)15-11(12(16)18-2)8-9-4-6-10(14)7-5-9/h4-7,11H,3,8H2,1-2H3,(H,15,17)/t11-/m0/s1
InChIKeyFJPWIMNTMVMCRZ-NSHDSACASA-N
XLogP2.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.18
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(ethoxycarbonylamino)-3-(4-methylphenyl)propanoate
CID 134397352
methyl (2S)-2-(carbamoylamino)-3-(4-iodophenyl)propanoate
CID 69344480
methyl (2S)-2-(chloroamino)-3-(4-iodophenyl)propanoate
CID 91079167
methyl (2R)-3-(4-iodophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 162568507
ethyl 3-(4-chlorophenyl)-2-(ethoxycarbonylamino)propanoate
CID 11001050
methyl (2S)-3-(3-chlorophenyl)-2-(ethoxycarbonylamino)propanoate
CID 46900288
(2S)-2-(butoxycarbonylamino)-3-(4-iodophenyl)propanoic acid
CID 54102371
methyl (2S)-2-[[(1S)-1-(ethoxycarbonylamino)-2-methylpropyl]carbamoylamino]-3-(4-hydroxyphenyl)propanoate
CID 53355171
(2S)-3-(4-bromophenyl)-2-(ethoxycarbonylamino)propanoic acid
CID 174659281
methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 59585305
methyl (2R)-2-(butoxycarbonylamino)-3-(4-hydroxyphenyl)propanoate
CID 70253873
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(ethoxycarbonylamino)-3-(4-iodophenyl)propanoate?
The IUPAC name of methyl (2S)-2-(ethoxycarbonylamino)-3-(4-iodophenyl)propanoate (CID 86276354) is methyl (2S)-2-(ethoxycarbonylamino)-3-(4-iodophenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-(ethoxycarbonylamino)-3-(4-iodophenyl)propanoate?
The canonical SMILES for methyl (2S)-2-(ethoxycarbonylamino)-3-(4-iodophenyl)propanoate is CCOC(=O)N[C@@H](Cc1ccc(I)cc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-(ethoxycarbonylamino)-3-(4-iodophenyl)propanoate?
The InChIKey is FJPWIMNTMVMCRZ-NSHDSACASA-N. The full InChI is InChI=1S/C13H16INO4/c1-3-19-13(17)15-11(12(16)18-2)8-9-4-6-10(14)7-5-9/h4-7,11H,3,8H2,1-2H3,(H,15,17)/t11-/m0/s1.
What are the key properties of methyl (2S)-2-(ethoxycarbonylamino)-3-(4-iodophenyl)propanoate?
methyl (2S)-2-(ethoxycarbonylamino)-3-(4-iodophenyl)propanoate has a molecular weight of 377.18 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(ethoxycarbonylamino)-3-(4-iodophenyl)propanoate is sourced from PubChem (CID 86276354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).