(3S)-3-[4-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methyltetrazol-5-yl)propanoic acid

C29H32N4O4 — CID 15604429

IUPAC(3S)-3-[4-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methyltetrazol-5-yl)propanoic acid
SMILESCCCCOc1ccc(C)cc1-c1ccc(COc2ccc([C@H](CC(=O)O)c3nnnn3C)cc2)cc1
InChIInChI=1S/C29H32N4O4/c1-4-5-16-36-27-15-6-20(2)17-25(27)22-9-7-21(8-10-22)19-37-24-13-11-23(12-14-24)26(18-28(34)35)29-30-31-32-33(29)3/h6-15,17,26H,4-5,16,18-19H2,1-3H3,(H,34,35)/t26-/m0/s1
InChIKeyFULWZTPEXIHQCJ-SANMLTNESA-N
MW500.60 g/mol
LogP5.55
Rot. Bonds12

About (3S)-3-[4-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methyltetrazol-5-yl)propanoic acid

(3S)-3-[4-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methyltetrazol-5-yl)propanoic acid (PubChem CID 15604429) has the molecular formula C29H32N4O4 and a molecular weight of 500.60 g/mol. Its IUPAC name is (3S)-3-[4-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methyltetrazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methyltetrazol-5-yl)propanoic acid
PubChem CID15604429
Molecular FormulaC29H32N4O4
Molecular Weight500.60 g/mol
Exact Mass500.24
IUPAC Name(3S)-3-[4-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methyltetrazol-5-yl)propanoic acid
SMILESCCCCOc1ccc(C)cc1-c1ccc(COc2ccc([C@H](CC(=O)O)c3nnnn3C)cc2)cc1
InChIInChI=1S/C29H32N4O4/c1-4-5-16-36-27-15-6-20(2)17-25(27)22-9-7-21(8-10-22)19-37-24-13-11-23(12-14-24)26(18-28(34)35)29-30-31-32-33(29)3/h6-15,17,26H,4-5,16,18-19H2,1-3H3,(H,34,35)/t26-/m0/s1
InChIKeyFULWZTPEXIHQCJ-SANMLTNESA-N
XLogP5.55
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(1-methyltetrazol-5-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid
CID 68686169
2-[4-(bromomethyl)phenyl]-1-butoxy-4-methylbenzene;methyl 3-[4-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]phenyl]-3-(1,3-oxazol-2-yl)propanoate;methyl 3-(4-hydroxyphenyl)-3-(1,3-oxazol-2-yl)propanoate
CID 159391916
(3S)-3-[4-[[3-(3-chlorophenyl)-2-methylphenyl]methoxy]phenyl]-3-(1-methyltetrazol-5-yl)propanoic acid
CID 69167928
6-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;6-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 160786263
1-butoxy-4-methyl-2-[4-(2-methylpropyl)phenyl]benzene
CID 59132679
2-[5-[(4-methylphenoxy)methyl]tetrazol-1-yl]pentanoic acid
CID 82226060
2-[7-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-3-methyl-3,4-dihydro-2H-chromen-4-yl]acetic acid
CID 58990548
2-[7-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-3-propan-2-ylidene-4H-chromen-4-yl]acetic acid
CID 58990606
3-[4-[(2-butoxy-5-methylphenyl)-phenylmethoxy]phenyl]-3-(1,3-oxazol-2-yl)propanoic acid
CID 69167721
ethyl 2-[6-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate
CID 58990560
3-[4-[[5-(2-butoxy-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid
CID 71206586
2-[12-(4-methyl-2-phenylphenoxy)dodecyl]isoindole-1,3-dione
CID 70494668

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methyltetrazol-5-yl)propanoic acid?
The IUPAC name of (3S)-3-[4-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methyltetrazol-5-yl)propanoic acid (CID 15604429) is (3S)-3-[4-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methyltetrazol-5-yl)propanoic acid.
What is the SMILES notation for (3S)-3-[4-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methyltetrazol-5-yl)propanoic acid?
The canonical SMILES for (3S)-3-[4-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methyltetrazol-5-yl)propanoic acid is CCCCOc1ccc(C)cc1-c1ccc(COc2ccc([C@H](CC(=O)O)c3nnnn3C)cc2)cc1.
What is the InChIKey of (3S)-3-[4-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methyltetrazol-5-yl)propanoic acid?
The InChIKey is FULWZTPEXIHQCJ-SANMLTNESA-N. The full InChI is InChI=1S/C29H32N4O4/c1-4-5-16-36-27-15-6-20(2)17-25(27)22-9-7-21(8-10-22)19-37-24-13-11-23(12-14-24)26(18-28(34)35)29-30-31-32-33(29)3/h6-15,17,26H,4-5,16,18-19H2,1-3H3,(H,34,35)/t26-/m0/s1.
What are the key properties of (3S)-3-[4-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methyltetrazol-5-yl)propanoic acid?
(3S)-3-[4-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methyltetrazol-5-yl)propanoic acid has a molecular weight of 500.60 g/mol, XLogP of 5.55, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methyltetrazol-5-yl)propanoic acid is sourced from PubChem (CID 15604429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).