(2S)-2-[[4-[3-[[(1S)-1-carboxy-2-(4-methoxyphenyl)ethyl]iminomethyl]-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]methylideneamino]-3-(4-methoxyphenyl)propanoic acid

C42H44N2O8 — CID 136704203

IUPAC(2S)-2-[[4-[3-[[(1S)-1-carboxy-2-(4-methoxyphenyl)ethyl]iminomethyl]-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]methylideneamino]-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C[C@H](/N=C/c2cc3c(c(-c4c(O)c(/C=N/[C@@H](Cc5ccc(OC)cc5)C(=O)O)cc5c4CCCC5)c2O)CCCC3)C(=O)O)cc1
InChIInChI=1S/C42H44N2O8/c1-51-31-15-11-25(12-16-31)19-35(41(47)48)43-23-29-21-27-7-3-5-9-33(27)37(39(29)45)38-34-10-6-4-8-28(34)22-30(40(38)46)24-44-36(42(49)50)20-26-13-17-32(52-2)18-14-26/h11-18,21-24,35-36,45-46H,3-10,19-20H2,1-2H3,(H,47,48)(H,49,50)/b43-23+,44-24+/t35-,36-/m0/s1
InChIKeyYMZSWCDPNMQYOR-YDFJFFOBSA-N
MW704.82 g/mol
LogP6.77
Rot. Bonds13

About (2S)-2-[[4-[3-[[(1S)-1-carboxy-2-(4-methoxyphenyl)ethyl]iminomethyl]-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]methylideneamino]-3-(4-methoxyphenyl)propanoic acid

(2S)-2-[[4-[3-[[(1S)-1-carboxy-2-(4-methoxyphenyl)ethyl]iminomethyl]-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]methylideneamino]-3-(4-methoxyphenyl)propanoic acid (PubChem CID 136704203) has the molecular formula C42H44N2O8 and a molecular weight of 704.82 g/mol. Its IUPAC name is (2S)-2-[[4-[3-[[(1S)-1-carboxy-2-(4-methoxyphenyl)ethyl]iminomethyl]-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]methylideneamino]-3-(4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[3-[[(1S)-1-carboxy-2-(4-methoxyphenyl)ethyl]iminomethyl]-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]methylideneamino]-3-(4-methoxyphenyl)propanoic acid
PubChem CID136704203
Molecular FormulaC42H44N2O8
Molecular Weight704.82 g/mol
Exact Mass704.31
IUPAC Name(2S)-2-[[4-[3-[[(1S)-1-carboxy-2-(4-methoxyphenyl)ethyl]iminomethyl]-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]methylideneamino]-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C[C@H](/N=C/c2cc3c(c(-c4c(O)c(/C=N/[C@@H](Cc5ccc(OC)cc5)C(=O)O)cc5c4CCCC5)c2O)CCCC3)C(=O)O)cc1
InChIInChI=1S/C42H44N2O8/c1-51-31-15-11-25(12-16-31)19-35(41(47)48)43-23-29-21-27-7-3-5-9-33(27)37(39(29)45)38-34-10-6-4-8-28(34)22-30(40(38)46)24-44-36(42(49)50)20-26-13-17-32(52-2)18-14-26/h11-18,21-24,35-36,45-46H,3-10,19-20H2,1-2H3,(H,47,48)(H,49,50)/b43-23+,44-24+/t35-,36-/m0/s1
InChIKeyYMZSWCDPNMQYOR-YDFJFFOBSA-N
XLogP6.77
TPSA158.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.82
LogP ≤ 56.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2S)-2-[[4-[3-[[(1S)-1-carboxy-2-(4-methoxyphenyl)ethyl]iminomethyl]-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]methylideneamino]-3-(4-methoxyphenyl)propanoic acid with MolForge

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Related Compounds

(2R)-2-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methylideneamino]-3-phenylpropanoic acid
CID 135436754
(2S)-2-[(2-hydroxy-4-methoxyphenyl)methylideneamino]-4-methylpentanoic acid
CID 135937367
(2R)-2-[[3-hydroxy-4-[2-(4-nitrobenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl]methylideneamino]-3-(4-hydroxyphenyl)propanoic acid
CID 136698354
copper;(2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-phenylpropanoic acid
CID 137349128
(2S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 135929337
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
3-(4-methoxyphenyl)-2-piperidin-1-ylpropanoic acid
CID 82091210
3-hydroxy-4-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalene-2-carbaldehyde
CID 89381812
2,3-bis[(4-methoxyphenyl)methyl]-1,4-diphenylbutane-1,4-dione
CID 14434324
(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-hydroxyphenyl)methylideneamino]propanoic acid
CID 136867324
(2S)-2-[[5-(diaminomethylideneamino)-2-hydroxyphenyl]methylideneamino]-3-phenylpropanoic acid
CID 136717278
2-(4-methoxyphenyl)-N'-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]acetohydrazide
CID 18284769

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[3-[[(1S)-1-carboxy-2-(4-methoxyphenyl)ethyl]iminomethyl]-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]methylideneamino]-3-(4-methoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[4-[3-[[(1S)-1-carboxy-2-(4-methoxyphenyl)ethyl]iminomethyl]-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]methylideneamino]-3-(4-methoxyphenyl)propanoic acid (CID 136704203) is (2S)-2-[[4-[3-[[(1S)-1-carboxy-2-(4-methoxyphenyl)ethyl]iminomethyl]-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]methylideneamino]-3-(4-methoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[4-[3-[[(1S)-1-carboxy-2-(4-methoxyphenyl)ethyl]iminomethyl]-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]methylideneamino]-3-(4-methoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[4-[3-[[(1S)-1-carboxy-2-(4-methoxyphenyl)ethyl]iminomethyl]-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]methylideneamino]-3-(4-methoxyphenyl)propanoic acid is COc1ccc(C[C@H](/N=C/c2cc3c(c(-c4c(O)c(/C=N/[C@@H](Cc5ccc(OC)cc5)C(=O)O)cc5c4CCCC5)c2O)CCCC3)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[4-[3-[[(1S)-1-carboxy-2-(4-methoxyphenyl)ethyl]iminomethyl]-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]methylideneamino]-3-(4-methoxyphenyl)propanoic acid?
The InChIKey is YMZSWCDPNMQYOR-YDFJFFOBSA-N. The full InChI is InChI=1S/C42H44N2O8/c1-51-31-15-11-25(12-16-31)19-35(41(47)48)43-23-29-21-27-7-3-5-9-33(27)37(39(29)45)38-34-10-6-4-8-28(34)22-30(40(38)46)24-44-36(42(49)50)20-26-13-17-32(52-2)18-14-26/h11-18,21-24,35-36,45-46H,3-10,19-20H2,1-2H3,(H,47,48)(H,49,50)/b43-23+,44-24+/t35-,36-/m0/s1.
What are the key properties of (2S)-2-[[4-[3-[[(1S)-1-carboxy-2-(4-methoxyphenyl)ethyl]iminomethyl]-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]methylideneamino]-3-(4-methoxyphenyl)propanoic acid?
(2S)-2-[[4-[3-[[(1S)-1-carboxy-2-(4-methoxyphenyl)ethyl]iminomethyl]-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]methylideneamino]-3-(4-methoxyphenyl)propanoic acid has a molecular weight of 704.82 g/mol, XLogP of 6.77, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[3-[[(1S)-1-carboxy-2-(4-methoxyphenyl)ethyl]iminomethyl]-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]methylideneamino]-3-(4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 136704203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).