(2S)-2-[[(2S)-2-amino-3-(4-ethoxy-3-hydroxyphenyl)propanoyl]amino]pentanedioic acid

C16H22N2O7 — CID 165116883

IUPAC(2S)-2-[[(2S)-2-amino-3-(4-ethoxy-3-hydroxyphenyl)propanoyl]amino]pentanedioic acid
SMILESCCOc1ccc(C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1O
InChIInChI=1S/C16H22N2O7/c1-2-25-13-5-3-9(8-12(13)19)7-10(17)15(22)18-11(16(23)24)4-6-14(20)21/h3,5,8,10-11,19H,2,4,6-7,17H2,1H3,(H,18,22)(H,20,21)(H,23,24)/t10-,11-/m0/s1
InChIKeyMWENRFITGPIGEY-QWRGUYRKSA-N
MW354.36 g/mol
LogP0.09
Rot. Bonds10

About (2S)-2-[[(2S)-2-amino-3-(4-ethoxy-3-hydroxyphenyl)propanoyl]amino]pentanedioic acid

(2S)-2-[[(2S)-2-amino-3-(4-ethoxy-3-hydroxyphenyl)propanoyl]amino]pentanedioic acid (PubChem CID 165116883) has the molecular formula C16H22N2O7 and a molecular weight of 354.36 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-(4-ethoxy-3-hydroxyphenyl)propanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-3-(4-ethoxy-3-hydroxyphenyl)propanoyl]amino]pentanedioic acid
PubChem CID165116883
Molecular FormulaC16H22N2O7
Molecular Weight354.36 g/mol
Exact Mass354.14
IUPAC Name(2S)-2-[[(2S)-2-amino-3-(4-ethoxy-3-hydroxyphenyl)propanoyl]amino]pentanedioic acid
SMILESCCOc1ccc(C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1O
InChIInChI=1S/C16H22N2O7/c1-2-25-13-5-3-9(8-12(13)19)7-10(17)15(22)18-11(16(23)24)4-6-14(20)21/h3,5,8,10-11,19H,2,4,6-7,17H2,1H3,(H,18,22)(H,20,21)(H,23,24)/t10-,11-/m0/s1
InChIKeyMWENRFITGPIGEY-QWRGUYRKSA-N
XLogP0.09
TPSA159.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 50.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 18231946
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 18223231
2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18232038
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 73356106
2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18231944
2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]pentanedioic acid
CID 18223065
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 19951510
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]pentanedioic acid
CID 19951749
5-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 19952385
ethyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 22788075
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 18223163
6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 19952114

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-(4-ethoxy-3-hydroxyphenyl)propanoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-3-(4-ethoxy-3-hydroxyphenyl)propanoyl]amino]pentanedioic acid (CID 165116883) is (2S)-2-[[(2S)-2-amino-3-(4-ethoxy-3-hydroxyphenyl)propanoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-(4-ethoxy-3-hydroxyphenyl)propanoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-(4-ethoxy-3-hydroxyphenyl)propanoyl]amino]pentanedioic acid is CCOc1ccc(C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1O.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-(4-ethoxy-3-hydroxyphenyl)propanoyl]amino]pentanedioic acid?
The InChIKey is MWENRFITGPIGEY-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H22N2O7/c1-2-25-13-5-3-9(8-12(13)19)7-10(17)15(22)18-11(16(23)24)4-6-14(20)21/h3,5,8,10-11,19H,2,4,6-7,17H2,1H3,(H,18,22)(H,20,21)(H,23,24)/t10-,11-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-3-(4-ethoxy-3-hydroxyphenyl)propanoyl]amino]pentanedioic acid?
(2S)-2-[[(2S)-2-amino-3-(4-ethoxy-3-hydroxyphenyl)propanoyl]amino]pentanedioic acid has a molecular weight of 354.36 g/mol, XLogP of 0.09, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-3-(4-ethoxy-3-hydroxyphenyl)propanoyl]amino]pentanedioic acid is sourced from PubChem (CID 165116883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).