[(2S)-2-[ethyl(hydroxy)amino]-3-(4-hydroxyphenyl)propanoyl] (2S)-2-[ethyl(hydroxy)amino]-3-(4-hydroxyphenyl)propanoate

C22H28N2O7 — CID 155773814

IUPAC[(2S)-2-[ethyl(hydroxy)amino]-3-(4-hydroxyphenyl)propanoyl] (2S)-2-[ethyl(hydroxy)amino]-3-(4-hydroxyphenyl)propanoate
SMILESCCN(O)[C@@H](Cc1ccc(O)cc1)C(=O)OC(=O)[C@H](Cc1ccc(O)cc1)N(O)CC
InChIInChI=1S/C22H28N2O7/c1-3-23(29)19(13-15-5-9-17(25)10-6-15)21(27)31-22(28)20(24(30)4-2)14-16-7-11-18(26)12-8-16/h5-12,19-20,25-26,29-30H,3-4,13-14H2,1-2H3/t19-,20-/m0/s1
InChIKeyPOEXNWDVISARTP-PMACEKPBSA-N
MW432.47 g/mol
LogP2.11
Rot. Bonds10

About [(2S)-2-[ethyl(hydroxy)amino]-3-(4-hydroxyphenyl)propanoyl] (2S)-2-[ethyl(hydroxy)amino]-3-(4-hydroxyphenyl)propanoate

[(2S)-2-[ethyl(hydroxy)amino]-3-(4-hydroxyphenyl)propanoyl] (2S)-2-[ethyl(hydroxy)amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 155773814) has the molecular formula C22H28N2O7 and a molecular weight of 432.47 g/mol. Its IUPAC name is [(2S)-2-[ethyl(hydroxy)amino]-3-(4-hydroxyphenyl)propanoyl] (2S)-2-[ethyl(hydroxy)amino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name[(2S)-2-[ethyl(hydroxy)amino]-3-(4-hydroxyphenyl)propanoyl] (2S)-2-[ethyl(hydroxy)amino]-3-(4-hydroxyphenyl)propanoate
PubChem CID155773814
Molecular FormulaC22H28N2O7
Molecular Weight432.47 g/mol
Exact Mass432.19
IUPAC Name[(2S)-2-[ethyl(hydroxy)amino]-3-(4-hydroxyphenyl)propanoyl] (2S)-2-[ethyl(hydroxy)amino]-3-(4-hydroxyphenyl)propanoate
SMILESCCN(O)[C@@H](Cc1ccc(O)cc1)C(=O)OC(=O)[C@H](Cc1ccc(O)cc1)N(O)CC
InChIInChI=1S/C22H28N2O7/c1-3-23(29)19(13-15-5-9-17(25)10-6-15)21(27)31-22(28)20(24(30)4-2)14-16-7-11-18(26)12-8-16/h5-12,19-20,25-26,29-30H,3-4,13-14H2,1-2H3/t19-,20-/m0/s1
InChIKeyPOEXNWDVISARTP-PMACEKPBSA-N
XLogP2.11
TPSA130.77 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propanamide
CID 70366423
(2S)-2-[acetyl(ethyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 54080128
2-[ethoxycarbonyl(methyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 70070432
[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl] 2-methylpropanoate
CID 57233650
formyl (2S)-2-[ethyl(hydroxy)amino]-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate
CID 174359325
acetyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 22287971
(2S)-2-[acetyl(amino)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 173270660
1-(4-hydroxyphenyl)-2-methylpentan-3-one
CID 66598933
dimethyl 2-[(4-hydroxyphenyl)methyl]propanedioate
CID 54350942
4-(2-methylpropyl)phenol;propanoic acid
CID 174874916
N'-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N'-methylbutanediamide
CID 174300055
methyl 2-[(4-hydroxyphenyl)methyl]butanoate
CID 22988421

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[ethyl(hydroxy)amino]-3-(4-hydroxyphenyl)propanoyl] (2S)-2-[ethyl(hydroxy)amino]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of [(2S)-2-[ethyl(hydroxy)amino]-3-(4-hydroxyphenyl)propanoyl] (2S)-2-[ethyl(hydroxy)amino]-3-(4-hydroxyphenyl)propanoate (CID 155773814) is [(2S)-2-[ethyl(hydroxy)amino]-3-(4-hydroxyphenyl)propanoyl] (2S)-2-[ethyl(hydroxy)amino]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for [(2S)-2-[ethyl(hydroxy)amino]-3-(4-hydroxyphenyl)propanoyl] (2S)-2-[ethyl(hydroxy)amino]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for [(2S)-2-[ethyl(hydroxy)amino]-3-(4-hydroxyphenyl)propanoyl] (2S)-2-[ethyl(hydroxy)amino]-3-(4-hydroxyphenyl)propanoate is CCN(O)[C@@H](Cc1ccc(O)cc1)C(=O)OC(=O)[C@H](Cc1ccc(O)cc1)N(O)CC.
What is the InChIKey of [(2S)-2-[ethyl(hydroxy)amino]-3-(4-hydroxyphenyl)propanoyl] (2S)-2-[ethyl(hydroxy)amino]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is POEXNWDVISARTP-PMACEKPBSA-N. The full InChI is InChI=1S/C22H28N2O7/c1-3-23(29)19(13-15-5-9-17(25)10-6-15)21(27)31-22(28)20(24(30)4-2)14-16-7-11-18(26)12-8-16/h5-12,19-20,25-26,29-30H,3-4,13-14H2,1-2H3/t19-,20-/m0/s1.
What are the key properties of [(2S)-2-[ethyl(hydroxy)amino]-3-(4-hydroxyphenyl)propanoyl] (2S)-2-[ethyl(hydroxy)amino]-3-(4-hydroxyphenyl)propanoate?
[(2S)-2-[ethyl(hydroxy)amino]-3-(4-hydroxyphenyl)propanoyl] (2S)-2-[ethyl(hydroxy)amino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 432.47 g/mol, XLogP of 2.11, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[ethyl(hydroxy)amino]-3-(4-hydroxyphenyl)propanoyl] (2S)-2-[ethyl(hydroxy)amino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 155773814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).