[3-(methoxymethyl)phenyl]methanol;4-[1-(3-methylbutanoylamino)cyclopropyl]benzoic acid

C24H31NO5 — CID 156722046

IUPAC[3-(methoxymethyl)phenyl]methanol;4-[1-(3-methylbutanoylamino)cyclopropyl]benzoic acid
SMILESCC(C)CC(=O)NC1(c2ccc(C(=O)O)cc2)CC1.COCc1cccc(CO)c1
InChIInChI=1S/C15H19NO3.C9H12O2/c1-10(2)9-13(17)16-15(7-8-15)12-5-3-11(4-6-12)14(18)19;1-11-7-9-4-2-3-8(5-9)6-10/h3-6,10H,7-9H2,1-2H3,(H,16,17)(H,18,19);2-5,10H,6-7H2,1H3
InChIKeyCVMCILFCDGCBPS-UHFFFAOYSA-N
MW413.51 g/mol
LogP3.86
Rot. Bonds8

About [3-(methoxymethyl)phenyl]methanol;4-[1-(3-methylbutanoylamino)cyclopropyl]benzoic acid

[3-(methoxymethyl)phenyl]methanol;4-[1-(3-methylbutanoylamino)cyclopropyl]benzoic acid (PubChem CID 156722046) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is [3-(methoxymethyl)phenyl]methanol;4-[1-(3-methylbutanoylamino)cyclopropyl]benzoic acid.

Molecular Properties

Compound Name[3-(methoxymethyl)phenyl]methanol;4-[1-(3-methylbutanoylamino)cyclopropyl]benzoic acid
PubChem CID156722046
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Name[3-(methoxymethyl)phenyl]methanol;4-[1-(3-methylbutanoylamino)cyclopropyl]benzoic acid
SMILESCC(C)CC(=O)NC1(c2ccc(C(=O)O)cc2)CC1.COCc1cccc(CO)c1
InChIInChI=1S/C15H19NO3.C9H12O2/c1-10(2)9-13(17)16-15(7-8-15)12-5-3-11(4-6-12)14(18)19;1-11-7-9-4-2-3-8(5-9)6-10/h3-6,10H,7-9H2,1-2H3,(H,16,17)(H,18,19);2-5,10H,6-7H2,1H3
InChIKeyCVMCILFCDGCBPS-UHFFFAOYSA-N
XLogP3.86
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoic acid
CID 165466082
4-[1-[[(2R)-2-[(3-cyanophenyl)methoxy]-3-methylbutanoyl]amino]cyclopropyl]benzoic acid
CID 156722151
4-[[3-(hydroxymethyl)phenyl]methoxymethyl]benzoic acid
CID 146227717
4-(methoxymethyl)-N-(1-phenylcyclobutyl)benzamide
CID 51273147
2-[[3-(methoxymethyl)benzoyl]amino]propanoic acid
CID 43170851
(2S,3R)-3-hydroxy-2-[[3-(methoxymethyl)benzoyl]amino]butanoic acid
CID 104964995
4-[(1S)-1-[[(2R)-2-[(3-cyclopropylphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[1-[[(2R)-2-[(3,4-difluorophenyl)methoxy]-3-methylbutanoyl]amino]cyclopropyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[(3-hydroxyphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[(4-hydroxyphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[[3-(methoxymethyl)phenyl]methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid
CID 167539934
4-[2-[3-(hydroxymethyl)phenyl]ethyl]benzoic acid
CID 174540929
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 9065062
(2S)-2-[[3-(methoxymethyl)benzoyl]amino]-3-methylpentanoic acid
CID 61172026
3-[[[1-(4-methoxyphenyl)cyclopropyl]amino]methyl]benzoic acid
CID 122031051
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-(methoxymethyl)benzamide
CID 103604607

Frequently Asked Questions

What is the IUPAC name of [3-(methoxymethyl)phenyl]methanol;4-[1-(3-methylbutanoylamino)cyclopropyl]benzoic acid?
The IUPAC name of [3-(methoxymethyl)phenyl]methanol;4-[1-(3-methylbutanoylamino)cyclopropyl]benzoic acid (CID 156722046) is [3-(methoxymethyl)phenyl]methanol;4-[1-(3-methylbutanoylamino)cyclopropyl]benzoic acid.
What is the SMILES notation for [3-(methoxymethyl)phenyl]methanol;4-[1-(3-methylbutanoylamino)cyclopropyl]benzoic acid?
The canonical SMILES for [3-(methoxymethyl)phenyl]methanol;4-[1-(3-methylbutanoylamino)cyclopropyl]benzoic acid is CC(C)CC(=O)NC1(c2ccc(C(=O)O)cc2)CC1.COCc1cccc(CO)c1.
What is the InChIKey of [3-(methoxymethyl)phenyl]methanol;4-[1-(3-methylbutanoylamino)cyclopropyl]benzoic acid?
The InChIKey is CVMCILFCDGCBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3.C9H12O2/c1-10(2)9-13(17)16-15(7-8-15)12-5-3-11(4-6-12)14(18)19;1-11-7-9-4-2-3-8(5-9)6-10/h3-6,10H,7-9H2,1-2H3,(H,16,17)(H,18,19);2-5,10H,6-7H2,1H3.
What are the key properties of [3-(methoxymethyl)phenyl]methanol;4-[1-(3-methylbutanoylamino)cyclopropyl]benzoic acid?
[3-(methoxymethyl)phenyl]methanol;4-[1-(3-methylbutanoylamino)cyclopropyl]benzoic acid has a molecular weight of 413.51 g/mol, XLogP of 3.86, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methoxymethyl)phenyl]methanol;4-[1-(3-methylbutanoylamino)cyclopropyl]benzoic acid is sourced from PubChem (CID 156722046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).