(2S)-3-(3,4-dihydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoic acid

C18H19NO6 — CID 175272365

IUPAC(2S)-3-(3,4-dihydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoic acid
SMILESO=C(CCc1ccc(O)cc1)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C18H19NO6/c20-13-5-1-11(2-6-13)4-8-17(23)19-14(18(24)25)9-12-3-7-15(21)16(22)10-12/h1-3,5-7,10,14,20-22H,4,8-9H2,(H,19,23)(H,24,25)/t14-/m0/s1
InChIKeyDEQXDOIJIXTYQV-AWEZNQCLSA-N
MW345.35 g/mol
LogP1.55
Rot. Bonds7

About (2S)-3-(3,4-dihydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoic acid

(2S)-3-(3,4-dihydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoic acid (PubChem CID 175272365) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is (2S)-3-(3,4-dihydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(3,4-dihydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoic acid
PubChem CID175272365
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Name(2S)-3-(3,4-dihydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoic acid
SMILESO=C(CCc1ccc(O)cc1)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C18H19NO6/c20-13-5-1-11(2-6-13)4-8-17(23)19-14(18(24)25)9-12-3-7-15(21)16(22)10-12/h1-3,5-7,10,14,20-22H,4,8-9H2,(H,19,23)(H,24,25)/t14-/m0/s1
InChIKeyDEQXDOIJIXTYQV-AWEZNQCLSA-N
XLogP1.55
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 51.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 95290073
(2S)-2-(3-acetylsulfanylpropanoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid
CID 88752991
3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanamide
CID 71080092
2-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]carbamoyloxycarbonylamino]-3-(3,4-dihydroxyphenyl)propanoic acid
CID 175283276
aminoazanide;[5-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]amino]-5-oxopentyl]azanide;yttrium
CID 168967575
(2R)-3-(4-hydroxyphenyl)-2-(4-methylpentanoylamino)propanoic acid
CID 28777757
2-(3-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride
CID 139026475
3-(3,4-dihydroxyphenyl)-2-(2-methylpropanoylamino)propanoic acid
CID 61069314
2-[3-(3,4-dihydroxyphenyl)propanoylamino]-4-methylsulfanylbutanoic acid
CID 21105779
(2S)-3-(3,4-dihydroxyphenyl)-2-[[(Z)-hexadec-9-enoyl]amino]propanoic acid
CID 171116762
(2R)-2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid
CID 119367532
2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid
CID 119165684

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,4-dihydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoic acid?
The IUPAC name of (2S)-3-(3,4-dihydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoic acid (CID 175272365) is (2S)-3-(3,4-dihydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(3,4-dihydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoic acid?
The canonical SMILES for (2S)-3-(3,4-dihydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoic acid is O=C(CCc1ccc(O)cc1)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O.
What is the InChIKey of (2S)-3-(3,4-dihydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoic acid?
The InChIKey is DEQXDOIJIXTYQV-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19NO6/c20-13-5-1-11(2-6-13)4-8-17(23)19-14(18(24)25)9-12-3-7-15(21)16(22)10-12/h1-3,5-7,10,14,20-22H,4,8-9H2,(H,19,23)(H,24,25)/t14-/m0/s1.
What are the key properties of (2S)-3-(3,4-dihydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoic acid?
(2S)-3-(3,4-dihydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoic acid has a molecular weight of 345.35 g/mol, XLogP of 1.55, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,4-dihydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoic acid is sourced from PubChem (CID 175272365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).