methyl (2S)-3-(2-iodophenyl)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoate

C16H23IN2O3 — CID 46216872

IUPACmethyl (2S)-3-(2-iodophenyl)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoate
SMILESCN[C@H](C(=O)N[C@@H](Cc1ccccc1I)C(=O)OC)C(C)C
InChIInChI=1S/C16H23IN2O3/c1-10(2)14(18-3)15(20)19-13(16(21)22-4)9-11-7-5-6-8-12(11)17/h5-8,10,13-14,18H,9H2,1-4H3,(H,19,20)/t13-,14-/m0/s1
InChIKeyPCGVTHXTNGZIID-KBPBESRZSA-N
MW418.28 g/mol
LogP1.74
Rot. Bonds7

About methyl (2S)-3-(2-iodophenyl)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoate

methyl (2S)-3-(2-iodophenyl)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoate (PubChem CID 46216872) has the molecular formula C16H23IN2O3 and a molecular weight of 418.28 g/mol. Its IUPAC name is methyl (2S)-3-(2-iodophenyl)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(2-iodophenyl)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoate
PubChem CID46216872
Molecular FormulaC16H23IN2O3
Molecular Weight418.28 g/mol
Exact Mass418.08
IUPAC Namemethyl (2S)-3-(2-iodophenyl)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoate
SMILESCN[C@H](C(=O)N[C@@H](Cc1ccccc1I)C(=O)OC)C(C)C
InChIInChI=1S/C16H23IN2O3/c1-10(2)14(18-3)15(20)19-13(16(21)22-4)9-11-7-5-6-8-12(11)17/h5-8,10,13-14,18H,9H2,1-4H3,(H,19,20)/t13-,14-/m0/s1
InChIKeyPCGVTHXTNGZIID-KBPBESRZSA-N
XLogP1.74
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-amino-3-(2-iodophenyl)propanoate
CID 20706036
methyl 3-(2-iodophenyl)-2-phenylpropanoate
CID 10737594
methyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]propanoate
CID 166966040
methyl (2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 118314929
methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoate
CID 132534792
2-acetamido-3-(2-iodophenyl)propanoic acid
CID 90399104
methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate
CID 139658611
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 67718842
3-(2-iodophenyl)-2-methoxypropanoic acid
CID 70425557
(2S)-3-(2-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 54759073
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate
CID 175824890
methyl 3-(1H-indol-3-yl)-2-[[(2R)-2-phenylpropanoyl]amino]propanoate
CID 10337941

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(2-iodophenyl)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-(2-iodophenyl)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoate (CID 46216872) is methyl (2S)-3-(2-iodophenyl)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(2-iodophenyl)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-(2-iodophenyl)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoate is CN[C@H](C(=O)N[C@@H](Cc1ccccc1I)C(=O)OC)C(C)C.
What is the InChIKey of methyl (2S)-3-(2-iodophenyl)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoate?
The InChIKey is PCGVTHXTNGZIID-KBPBESRZSA-N. The full InChI is InChI=1S/C16H23IN2O3/c1-10(2)14(18-3)15(20)19-13(16(21)22-4)9-11-7-5-6-8-12(11)17/h5-8,10,13-14,18H,9H2,1-4H3,(H,19,20)/t13-,14-/m0/s1.
What are the key properties of methyl (2S)-3-(2-iodophenyl)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoate?
methyl (2S)-3-(2-iodophenyl)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoate has a molecular weight of 418.28 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(2-iodophenyl)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoate is sourced from PubChem (CID 46216872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).