methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-iodo-4-phenylmethoxyphenyl)propanoate;hydrochloride

C20H24ClIN2O4 — CID 57379504

IUPACmethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-iodo-4-phenylmethoxyphenyl)propanoate;hydrochloride
SMILESCOC(=O)[C@H](Cc1ccc(OCc2ccccc2)c(I)c1)NC(=O)[C@H](C)N.Cl
InChIInChI=1S/C20H23IN2O4.ClH/c1-13(22)19(24)23-17(20(25)26-2)11-15-8-9-18(16(21)10-15)27-12-14-6-4-3-5-7-14;/h3-10,13,17H,11-12,22H2,1-2H3,(H,23,24);1H/t13-,17-;/m0./s1
InChIKeyKPJCQRDENBEBJT-KYLFUZKPSA-N
MW518.78 g/mol
LogP2.84
Rot. Bonds8

About methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-iodo-4-phenylmethoxyphenyl)propanoate;hydrochloride

methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-iodo-4-phenylmethoxyphenyl)propanoate;hydrochloride (PubChem CID 57379504) has the molecular formula C20H24ClIN2O4 and a molecular weight of 518.78 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-iodo-4-phenylmethoxyphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-iodo-4-phenylmethoxyphenyl)propanoate;hydrochloride
PubChem CID57379504
Molecular FormulaC20H24ClIN2O4
Molecular Weight518.78 g/mol
Exact Mass518.05
IUPAC Namemethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-iodo-4-phenylmethoxyphenyl)propanoate;hydrochloride
SMILESCOC(=O)[C@H](Cc1ccc(OCc2ccccc2)c(I)c1)NC(=O)[C@H](C)N.Cl
InChIInChI=1S/C20H23IN2O4.ClH/c1-13(22)19(24)23-17(20(25)26-2)11-15-8-9-18(16(21)10-15)27-12-14-6-4-3-5-7-14;/h3-10,13,17H,11-12,22H2,1-2H3,(H,23,24);1H/t13-,17-;/m0./s1
InChIKeyKPJCQRDENBEBJT-KYLFUZKPSA-N
XLogP2.84
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.78
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[5-[2-(2-aminopropanoylamino)-3-methoxy-3-oxopropyl]-2-phenylmethoxyphenyl]-4-hydroxyphenyl]-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
CID 154620312
methyl (2S)-3-(4-hydroxy-3-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10695066
methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 67578288
benzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-methoxyphenyl)propanoate
CID 130394596
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 67718842
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-phenylpropanoate
CID 22788073
methyl 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoate;hydrobromide
CID 70618594
methyl (2S)-2-[[(2S)-2-[[(2S)-3-[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-3-(3-iodo-4-phenylmethoxyphenyl)propanoate
CID 57379506
methyl (2S)-3-[4-hydroxy-3-[2-hydroxy-3-iodo-5-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl]-5-iodophenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 11115646
methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate
CID 139658611
ethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoate
CID 15546721

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-iodo-4-phenylmethoxyphenyl)propanoate;hydrochloride?
The IUPAC name of methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-iodo-4-phenylmethoxyphenyl)propanoate;hydrochloride (CID 57379504) is methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-iodo-4-phenylmethoxyphenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-iodo-4-phenylmethoxyphenyl)propanoate;hydrochloride?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-iodo-4-phenylmethoxyphenyl)propanoate;hydrochloride is COC(=O)[C@H](Cc1ccc(OCc2ccccc2)c(I)c1)NC(=O)[C@H](C)N.Cl.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-iodo-4-phenylmethoxyphenyl)propanoate;hydrochloride?
The InChIKey is KPJCQRDENBEBJT-KYLFUZKPSA-N. The full InChI is InChI=1S/C20H23IN2O4.ClH/c1-13(22)19(24)23-17(20(25)26-2)11-15-8-9-18(16(21)10-15)27-12-14-6-4-3-5-7-14;/h3-10,13,17H,11-12,22H2,1-2H3,(H,23,24);1H/t13-,17-;/m0./s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-iodo-4-phenylmethoxyphenyl)propanoate;hydrochloride?
methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-iodo-4-phenylmethoxyphenyl)propanoate;hydrochloride has a molecular weight of 518.78 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-iodo-4-phenylmethoxyphenyl)propanoate;hydrochloride is sourced from PubChem (CID 57379504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).