bis(2-amino-3-(4-hydroxyphenyl)propanamide);2-amino-3-(4-hydroxyphenyl)propanoic acid

C27H35N5O7 — CID 67902185

IUPACbis(2-amino-3-(4-hydroxyphenyl)propanamide);2-amino-3-(4-hydroxyphenyl)propanoic acid
SMILESNC(=O)C(N)Cc1ccc(O)cc1.NC(=O)C(N)Cc1ccc(O)cc1.NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/2C9H12N2O2.C9H11NO3/c2*10-8(9(11)13)5-6-1-3-7(12)4-2-6;10-8(9(12)13)5-6-1-3-7(11)4-2-6/h2*1-4,8,12H,5,10H2,(H2,11,13);1-4,8,11H,5,10H2,(H,12,13)
InChIKeyMHWADXKMHLSPDR-UHFFFAOYSA-N
MW541.61 g/mol
LogP-0.16
Rot. Bonds9

About bis(2-amino-3-(4-hydroxyphenyl)propanamide);2-amino-3-(4-hydroxyphenyl)propanoic acid

bis(2-amino-3-(4-hydroxyphenyl)propanamide);2-amino-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 67902185) has the molecular formula C27H35N5O7 and a molecular weight of 541.61 g/mol. Its IUPAC name is bis(2-amino-3-(4-hydroxyphenyl)propanamide);2-amino-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Namebis(2-amino-3-(4-hydroxyphenyl)propanamide);2-amino-3-(4-hydroxyphenyl)propanoic acid
PubChem CID67902185
Molecular FormulaC27H35N5O7
Molecular Weight541.61 g/mol
Exact Mass541.25
IUPAC Namebis(2-amino-3-(4-hydroxyphenyl)propanamide);2-amino-3-(4-hydroxyphenyl)propanoic acid
SMILESNC(=O)C(N)Cc1ccc(O)cc1.NC(=O)C(N)Cc1ccc(O)cc1.NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/2C9H12N2O2.C9H11NO3/c2*10-8(9(11)13)5-6-1-3-7(12)4-2-6;10-8(9(12)13)5-6-1-3-7(11)4-2-6/h2*1-4,8,12H,5,10H2,(H2,11,13);1-4,8,11H,5,10H2,(H,12,13)
InChIKeyMHWADXKMHLSPDR-UHFFFAOYSA-N
XLogP-0.16
TPSA262.23 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.61
LogP ≤ 5-0.16
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanamide
CID 67854900
2-amino-3-(4-hydroxyphenyl)propanoic acid;urea
CID 18402054
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
(2R)-2-amino-3-(4-hydroxyphenyl)propanamide
CID 10511575
2-amino-3-(4-hydroxyphenyl)propanamide;hydrobromide
CID 174991066
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
CID 66692874
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrazine
CID 22117080
L-Tyrosine (disodium)
CID 66602062
(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid;azane
CID 87217970
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfane
CID 161476497

Frequently Asked Questions

What is the IUPAC name of bis(2-amino-3-(4-hydroxyphenyl)propanamide);2-amino-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of bis(2-amino-3-(4-hydroxyphenyl)propanamide);2-amino-3-(4-hydroxyphenyl)propanoic acid (CID 67902185) is bis(2-amino-3-(4-hydroxyphenyl)propanamide);2-amino-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for bis(2-amino-3-(4-hydroxyphenyl)propanamide);2-amino-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for bis(2-amino-3-(4-hydroxyphenyl)propanamide);2-amino-3-(4-hydroxyphenyl)propanoic acid is NC(=O)C(N)Cc1ccc(O)cc1.NC(=O)C(N)Cc1ccc(O)cc1.NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of bis(2-amino-3-(4-hydroxyphenyl)propanamide);2-amino-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is MHWADXKMHLSPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H12N2O2.C9H11NO3/c2*10-8(9(11)13)5-6-1-3-7(12)4-2-6;10-8(9(12)13)5-6-1-3-7(11)4-2-6/h2*1-4,8,12H,5,10H2,(H2,11,13);1-4,8,11H,5,10H2,(H,12,13).
What are the key properties of bis(2-amino-3-(4-hydroxyphenyl)propanamide);2-amino-3-(4-hydroxyphenyl)propanoic acid?
bis(2-amino-3-(4-hydroxyphenyl)propanamide);2-amino-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 541.61 g/mol, XLogP of -0.16, 9 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-amino-3-(4-hydroxyphenyl)propanamide);2-amino-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 67902185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).