(2S)-2-[[3-[[4-(4-hydroxyphenoxy)phenyl]methylcarbamoyl]-4-methoxyphenyl]methyl]pentanoic acid

C27H29NO6 — CID 139985268

IUPAC(2S)-2-[[3-[[4-(4-hydroxyphenoxy)phenyl]methylcarbamoyl]-4-methoxyphenyl]methyl]pentanoic acid
SMILESCCCC(Cc1ccc(OC)c(C(=O)NCc2ccc(Oc3ccc(O)cc3)cc2)c1)C(=O)O
InChIInChI=1S/C27H29NO6/c1-3-4-20(27(31)32)15-19-7-14-25(33-2)24(16-19)26(30)28-17-18-5-10-22(11-6-18)34-23-12-8-21(29)9-13-23/h5-14,16,20,29H,3-4,15,17H2,1-2H3,(H,28,30)(H,31,32)
InChIKeyMHAYSHAZWINDRK-UHFFFAOYSA-N
MW463.53 g/mol
LogP5.17
Rot. Bonds11

About (2S)-2-[[3-[[4-(4-hydroxyphenoxy)phenyl]methylcarbamoyl]-4-methoxyphenyl]methyl]pentanoic acid

(2S)-2-[[3-[[4-(4-hydroxyphenoxy)phenyl]methylcarbamoyl]-4-methoxyphenyl]methyl]pentanoic acid (PubChem CID 139985268) has the molecular formula C27H29NO6 and a molecular weight of 463.53 g/mol. Its IUPAC name is (2S)-2-[[3-[[4-(4-hydroxyphenoxy)phenyl]methylcarbamoyl]-4-methoxyphenyl]methyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[[4-(4-hydroxyphenoxy)phenyl]methylcarbamoyl]-4-methoxyphenyl]methyl]pentanoic acid
PubChem CID139985268
Molecular FormulaC27H29NO6
Molecular Weight463.53 g/mol
Exact Mass463.20
IUPAC Name(2S)-2-[[3-[[4-(4-hydroxyphenoxy)phenyl]methylcarbamoyl]-4-methoxyphenyl]methyl]pentanoic acid
SMILESCCCC(Cc1ccc(OC)c(C(=O)NCc2ccc(Oc3ccc(O)cc3)cc2)c1)C(=O)O
InChIInChI=1S/C27H29NO6/c1-3-4-20(27(31)32)15-19-7-14-25(33-2)24(16-19)26(30)28-17-18-5-10-22(11-6-18)34-23-12-8-21(29)9-13-23/h5-14,16,20,29H,3-4,15,17H2,1-2H3,(H,28,30)(H,31,32)
InChIKeyMHAYSHAZWINDRK-UHFFFAOYSA-N
XLogP5.17
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.53
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[3-[[4-(4-hydroxyphenoxy)phenyl]methylcarbamoyl]-4-methoxyphenyl]methyl]pentanoic acid with MolForge

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Related Compounds

2-[[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]methyl]butanoic acid
CID 20777225
N-[(4-hydroxyphenyl)methyl]-2,5-dimethoxybenzamide
CID 115577613
(2S)-3-[3-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]-4-methoxyphenyl]-2-methylpropanoic acid
CID 58031797
ethyl 2-[[4-methoxy-3-[(3-phenoxyphenyl)methylcarbamoyl]phenyl]methyl]butanoate
CID 10874221
2-[[4-methoxy-3-[(2-methoxyphenyl)methylcarbamoyl]phenyl]methyl]butanoic acid
CID 11760451
3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-hydroxypropanoic acid
CID 20777373
2-[(3-amino-4-methoxyphenyl)methyl]pentanoic acid
CID 142143859
2-[(2,5-dimethoxyphenyl)methyl]pentanoic acid
CID 84752870
5-(2-ethoxycarbonylpentyl)-2-methoxybenzoic acid
CID 11022762
5-[(2R)-2-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]butyl]-N-[[4-(4-fluorophenoxy)phenyl]methyl]-2-methoxybenzamide
CID 11520052
4-[4-[[[5-[(2,4-dioxoimidazolidin-1-yl)methyl]-2-methoxybenzoyl]amino]methyl]phenoxy]benzoic acid
CID 66585371
4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]benzoic acid
CID 162755933

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[[4-(4-hydroxyphenoxy)phenyl]methylcarbamoyl]-4-methoxyphenyl]methyl]pentanoic acid?
The IUPAC name of (2S)-2-[[3-[[4-(4-hydroxyphenoxy)phenyl]methylcarbamoyl]-4-methoxyphenyl]methyl]pentanoic acid (CID 139985268) is (2S)-2-[[3-[[4-(4-hydroxyphenoxy)phenyl]methylcarbamoyl]-4-methoxyphenyl]methyl]pentanoic acid.
What is the SMILES notation for (2S)-2-[[3-[[4-(4-hydroxyphenoxy)phenyl]methylcarbamoyl]-4-methoxyphenyl]methyl]pentanoic acid?
The canonical SMILES for (2S)-2-[[3-[[4-(4-hydroxyphenoxy)phenyl]methylcarbamoyl]-4-methoxyphenyl]methyl]pentanoic acid is CCCC(Cc1ccc(OC)c(C(=O)NCc2ccc(Oc3ccc(O)cc3)cc2)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[3-[[4-(4-hydroxyphenoxy)phenyl]methylcarbamoyl]-4-methoxyphenyl]methyl]pentanoic acid?
The InChIKey is MHAYSHAZWINDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO6/c1-3-4-20(27(31)32)15-19-7-14-25(33-2)24(16-19)26(30)28-17-18-5-10-22(11-6-18)34-23-12-8-21(29)9-13-23/h5-14,16,20,29H,3-4,15,17H2,1-2H3,(H,28,30)(H,31,32).
What are the key properties of (2S)-2-[[3-[[4-(4-hydroxyphenoxy)phenyl]methylcarbamoyl]-4-methoxyphenyl]methyl]pentanoic acid?
(2S)-2-[[3-[[4-(4-hydroxyphenoxy)phenyl]methylcarbamoyl]-4-methoxyphenyl]methyl]pentanoic acid has a molecular weight of 463.53 g/mol, XLogP of 5.17, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[[4-(4-hydroxyphenoxy)phenyl]methylcarbamoyl]-4-methoxyphenyl]methyl]pentanoic acid is sourced from PubChem (CID 139985268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).