2-[2-formamido-3-hydroxy-6-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethyl]phenyl]but-2-enedioic acid

C23H26N2O8 — CID 57009372

IUPAC2-[2-formamido-3-hydroxy-6-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethyl]phenyl]but-2-enedioic acid
SMILESCOc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2C(=CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C23H26N2O8/c1-13(9-14-3-5-15(33-2)6-4-14)24-11-19(28)16-7-8-18(27)22(25-12-26)21(16)17(23(31)32)10-20(29)30/h3-8,10,12-13,19,24,27-28H,9,11H2,1-2H3,(H,25,26)(H,29,30)(H,31,32)
InChIKeyIYHMHEQTPSHBNC-UHFFFAOYSA-N
MW458.47 g/mol
LogP1.78
Rot. Bonds12

About 2-[2-formamido-3-hydroxy-6-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethyl]phenyl]but-2-enedioic acid

2-[2-formamido-3-hydroxy-6-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethyl]phenyl]but-2-enedioic acid (PubChem CID 57009372) has the molecular formula C23H26N2O8 and a molecular weight of 458.47 g/mol. Its IUPAC name is 2-[2-formamido-3-hydroxy-6-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethyl]phenyl]but-2-enedioic acid.

Molecular Properties

Compound Name2-[2-formamido-3-hydroxy-6-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethyl]phenyl]but-2-enedioic acid
PubChem CID57009372
Molecular FormulaC23H26N2O8
Molecular Weight458.47 g/mol
Exact Mass458.17
IUPAC Name2-[2-formamido-3-hydroxy-6-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethyl]phenyl]but-2-enedioic acid
SMILESCOc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2C(=CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C23H26N2O8/c1-13(9-14-3-5-15(33-2)6-4-14)24-11-19(28)16-7-8-18(27)22(25-12-26)21(16)17(23(31)32)10-20(29)30/h3-8,10,12-13,19,24,27-28H,9,11H2,1-2H3,(H,25,26)(H,29,30)(H,31,32)
InChIKeyIYHMHEQTPSHBNC-UHFFFAOYSA-N
XLogP1.78
TPSA165.42 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.47
LogP ≤ 51.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-but-2-enedioic acid;bis(N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]phenyl]formamide)
CID 66509068
(2R,3R)-2,3-dihydroxybutanedioic acid;N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]phenyl]formamide
CID 123134656
2-amino-4-[1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]phenol;N-[2-hydroxy-5-[1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]phenyl]formamide
CID 159413933
N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-[4-(trideuterio(113C)methoxy)phenyl]propan-2-yl]amino]ethyl]phenyl]formamide
CID 76973568
5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]quinolin-8-ol;hydrochloride
CID 174997330
5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-1-oxidoquinolin-1-ium-8-ol;hydrochloride
CID 69448117
8-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-1H-quinolin-2-one;2,3,4,5,6-pentahydroxyhexanoic acid
CID 53357398
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;N-[2-hydroxy-5-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethyl]phenyl]formamide
CID 86293364
N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-phenylpropan-2-yl]amino]ethyl]phenyl]formamide
CID 141123445
1-(3-amino-4-hydroxyphenyl)-2-hydroxy-3-[1-(4-methoxyphenyl)propan-2-ylamino]propan-1-one
CID 141230436
(1R)-1-(3-chlorophenyl)-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethanol
CID 70005129
(E)-but-2-enedioic acid;bis(N-[2-hydroxy-5-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-yl-methylamino]ethyl]phenyl]formamide)
CID 169443535

Frequently Asked Questions

What is the IUPAC name of 2-[2-formamido-3-hydroxy-6-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethyl]phenyl]but-2-enedioic acid?
The IUPAC name of 2-[2-formamido-3-hydroxy-6-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethyl]phenyl]but-2-enedioic acid (CID 57009372) is 2-[2-formamido-3-hydroxy-6-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethyl]phenyl]but-2-enedioic acid.
What is the SMILES notation for 2-[2-formamido-3-hydroxy-6-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethyl]phenyl]but-2-enedioic acid?
The canonical SMILES for 2-[2-formamido-3-hydroxy-6-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethyl]phenyl]but-2-enedioic acid is COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2C(=CC(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[2-formamido-3-hydroxy-6-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethyl]phenyl]but-2-enedioic acid?
The InChIKey is IYHMHEQTPSHBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O8/c1-13(9-14-3-5-15(33-2)6-4-14)24-11-19(28)16-7-8-18(27)22(25-12-26)21(16)17(23(31)32)10-20(29)30/h3-8,10,12-13,19,24,27-28H,9,11H2,1-2H3,(H,25,26)(H,29,30)(H,31,32).
What are the key properties of 2-[2-formamido-3-hydroxy-6-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethyl]phenyl]but-2-enedioic acid?
2-[2-formamido-3-hydroxy-6-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethyl]phenyl]but-2-enedioic acid has a molecular weight of 458.47 g/mol, XLogP of 1.78, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-formamido-3-hydroxy-6-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethyl]phenyl]but-2-enedioic acid is sourced from PubChem (CID 57009372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).