(3S)-3-[3-(4-hydroxy-3-methoxyphenyl)propylamino]-4-[2-[(2-methoxy-2-oxoethyl)amino]phenyl]-4-oxobutanoic acid

C23H28N2O7 — CID 70026629

IUPAC(3S)-3-[3-(4-hydroxy-3-methoxyphenyl)propylamino]-4-[2-[(2-methoxy-2-oxoethyl)amino]phenyl]-4-oxobutanoic acid
SMILESCOC(=O)CNc1ccccc1C(=O)[C@H](CC(=O)O)NCCCc1ccc(O)c(OC)c1
InChIInChI=1S/C23H28N2O7/c1-31-20-12-15(9-10-19(20)26)6-5-11-24-18(13-21(27)28)23(30)16-7-3-4-8-17(16)25-14-22(29)32-2/h3-4,7-10,12,18,24-26H,5-6,11,13-14H2,1-2H3,(H,27,28)/t18-/m0/s1
InChIKeyFDCHRAXLLDPYGP-SFHVURJKSA-N
MW444.48 g/mol
LogP2.23
Rot. Bonds13

About (3S)-3-[3-(4-hydroxy-3-methoxyphenyl)propylamino]-4-[2-[(2-methoxy-2-oxoethyl)amino]phenyl]-4-oxobutanoic acid

(3S)-3-[3-(4-hydroxy-3-methoxyphenyl)propylamino]-4-[2-[(2-methoxy-2-oxoethyl)amino]phenyl]-4-oxobutanoic acid (PubChem CID 70026629) has the molecular formula C23H28N2O7 and a molecular weight of 444.48 g/mol. Its IUPAC name is (3S)-3-[3-(4-hydroxy-3-methoxyphenyl)propylamino]-4-[2-[(2-methoxy-2-oxoethyl)amino]phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-(4-hydroxy-3-methoxyphenyl)propylamino]-4-[2-[(2-methoxy-2-oxoethyl)amino]phenyl]-4-oxobutanoic acid
PubChem CID70026629
Molecular FormulaC23H28N2O7
Molecular Weight444.48 g/mol
Exact Mass444.19
IUPAC Name(3S)-3-[3-(4-hydroxy-3-methoxyphenyl)propylamino]-4-[2-[(2-methoxy-2-oxoethyl)amino]phenyl]-4-oxobutanoic acid
SMILESCOC(=O)CNc1ccccc1C(=O)[C@H](CC(=O)O)NCCCc1ccc(O)c(OC)c1
InChIInChI=1S/C23H28N2O7/c1-31-20-12-15(9-10-19(20)26)6-5-11-24-18(13-21(27)28)23(30)16-7-3-4-8-17(16)25-14-22(29)32-2/h3-4,7-10,12,18,24-26H,5-6,11,13-14H2,1-2H3,(H,27,28)/t18-/m0/s1
InChIKeyFDCHRAXLLDPYGP-SFHVURJKSA-N
XLogP2.23
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[3-(4-hydroxy-3-methoxyphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 11213284
(3S)-4-[2-[(1-methoxy-1-oxopropan-2-yl)amino]phenyl]-3-[3-(4-methoxyphenyl)propylamino]-4-oxobutanoic acid
CID 69118364
(3S)-3-[3-(4-ethoxyphenyl)propylamino]-4-[2-[(1-methoxy-1-oxopropan-2-yl)amino]phenyl]-4-oxobutanoic acid
CID 70039973
(3S)-3-[3-(4-hydroxy-3-methylphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 20576122
8-(4-hydroxy-3-methoxyphenyl)octanoic acid
CID 25005890
2-methoxy-4-[(3-phenylpropylamino)methyl]phenol
CID 28646730
benzyl N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]carbamate
CID 14018351
2-[3-[3-(4-hydroxy-3-methoxyphenyl)propyl]phenoxy]acetic acid
CID 156719126
2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid
CID 3359974
(2S)-2-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-(4-phenylphenyl)acetamide
CID 69017627
3-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenyl)propanoic acid
CID 83955199
2-[(4-hydroxy-3-methoxyphenyl)methylamino]butanoic acid
CID 82364241

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(4-hydroxy-3-methoxyphenyl)propylamino]-4-[2-[(2-methoxy-2-oxoethyl)amino]phenyl]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[3-(4-hydroxy-3-methoxyphenyl)propylamino]-4-[2-[(2-methoxy-2-oxoethyl)amino]phenyl]-4-oxobutanoic acid (CID 70026629) is (3S)-3-[3-(4-hydroxy-3-methoxyphenyl)propylamino]-4-[2-[(2-methoxy-2-oxoethyl)amino]phenyl]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[3-(4-hydroxy-3-methoxyphenyl)propylamino]-4-[2-[(2-methoxy-2-oxoethyl)amino]phenyl]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[3-(4-hydroxy-3-methoxyphenyl)propylamino]-4-[2-[(2-methoxy-2-oxoethyl)amino]phenyl]-4-oxobutanoic acid is COC(=O)CNc1ccccc1C(=O)[C@H](CC(=O)O)NCCCc1ccc(O)c(OC)c1.
What is the InChIKey of (3S)-3-[3-(4-hydroxy-3-methoxyphenyl)propylamino]-4-[2-[(2-methoxy-2-oxoethyl)amino]phenyl]-4-oxobutanoic acid?
The InChIKey is FDCHRAXLLDPYGP-SFHVURJKSA-N. The full InChI is InChI=1S/C23H28N2O7/c1-31-20-12-15(9-10-19(20)26)6-5-11-24-18(13-21(27)28)23(30)16-7-3-4-8-17(16)25-14-22(29)32-2/h3-4,7-10,12,18,24-26H,5-6,11,13-14H2,1-2H3,(H,27,28)/t18-/m0/s1.
What are the key properties of (3S)-3-[3-(4-hydroxy-3-methoxyphenyl)propylamino]-4-[2-[(2-methoxy-2-oxoethyl)amino]phenyl]-4-oxobutanoic acid?
(3S)-3-[3-(4-hydroxy-3-methoxyphenyl)propylamino]-4-[2-[(2-methoxy-2-oxoethyl)amino]phenyl]-4-oxobutanoic acid has a molecular weight of 444.48 g/mol, XLogP of 2.23, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(4-hydroxy-3-methoxyphenyl)propylamino]-4-[2-[(2-methoxy-2-oxoethyl)amino]phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 70026629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).