4-[(2R)-2-[bis(2-hydroxy-3-phenoxypropyl)amino]propyl]-2-methylbenzoic acid

C29H35NO6 — CID 67905505

IUPAC4-[(2R)-2-[bis(2-hydroxy-3-phenoxypropyl)amino]propyl]-2-methylbenzoic acid
SMILESCc1cc(C[C@@H](C)N(CC(O)COc2ccccc2)CC(O)COc2ccccc2)ccc1C(=O)O
InChIInChI=1S/C29H35NO6/c1-21-15-23(13-14-28(21)29(33)34)16-22(2)30(17-24(31)19-35-26-9-5-3-6-10-26)18-25(32)20-36-27-11-7-4-8-12-27/h3-15,22,24-25,31-32H,16-20H2,1-2H3,(H,33,34)/t22-,24?,25?/m1/s1
InChIKeySMJNUKPSSNZXQC-PBGLPUTKSA-N
MW493.60 g/mol
LogP3.81
Rot. Bonds14

About 4-[(2R)-2-[bis(2-hydroxy-3-phenoxypropyl)amino]propyl]-2-methylbenzoic acid

4-[(2R)-2-[bis(2-hydroxy-3-phenoxypropyl)amino]propyl]-2-methylbenzoic acid (PubChem CID 67905505) has the molecular formula C29H35NO6 and a molecular weight of 493.60 g/mol. Its IUPAC name is 4-[(2R)-2-[bis(2-hydroxy-3-phenoxypropyl)amino]propyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(2R)-2-[bis(2-hydroxy-3-phenoxypropyl)amino]propyl]-2-methylbenzoic acid
PubChem CID67905505
Molecular FormulaC29H35NO6
Molecular Weight493.60 g/mol
Exact Mass493.25
IUPAC Name4-[(2R)-2-[bis(2-hydroxy-3-phenoxypropyl)amino]propyl]-2-methylbenzoic acid
SMILESCc1cc(C[C@@H](C)N(CC(O)COc2ccccc2)CC(O)COc2ccccc2)ccc1C(=O)O
InChIInChI=1S/C29H35NO6/c1-21-15-23(13-14-28(21)29(33)34)16-22(2)30(17-24(31)19-35-26-9-5-3-6-10-26)18-25(32)20-36-27-11-7-4-8-12-27/h3-15,22,24-25,31-32H,16-20H2,1-2H3,(H,33,34)/t22-,24?,25?/m1/s1
InChIKeySMJNUKPSSNZXQC-PBGLPUTKSA-N
XLogP3.81
TPSA99.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]propyl]phenyl]ethanone
CID 19809079
ethyl 2-[4-[2-[[(2R)-2-(1-benzofuran-2-yl)-2-hydroxyethyl]-[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]acetate
CID 67933283
ethyl 2-[4-[(2R)-2-[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]-[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]acetate
CID 67933290
3-[2-[(2R)-2-[bis[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]-1,3-thiazol-5-yl]propanoic acid
CID 57149187
ethyl 2-[4-[(2R)-2-[[2-(2-benzofuran-1-yl)-2-hydroxyethyl]-[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]acetate
CID 67933285
1-[butan-2-yl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 24717307
ethyl 2-[4-[(2R)-2-[[(2R)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate
CID 67933222
2-[2-[1-[4-(1-aminoethoxy)phenyl]propan-2-yl-(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol
CID 67933185
1-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]ethyl-(2-hydroxy-3-phenoxypropyl)amino]-3-phenoxypropan-2-ol
CID 4019354
(2S)-1-[benzyl(propan-2-yl)amino]-3-(3-methylphenoxy)propan-2-ol
CID 125487705
4-[2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]propyl]benzoic acid
CID 54335726
2-methyl-4-(2-phenylethyl)benzoic acid
CID 71133874

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-[bis(2-hydroxy-3-phenoxypropyl)amino]propyl]-2-methylbenzoic acid?
The IUPAC name of 4-[(2R)-2-[bis(2-hydroxy-3-phenoxypropyl)amino]propyl]-2-methylbenzoic acid (CID 67905505) is 4-[(2R)-2-[bis(2-hydroxy-3-phenoxypropyl)amino]propyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(2R)-2-[bis(2-hydroxy-3-phenoxypropyl)amino]propyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[(2R)-2-[bis(2-hydroxy-3-phenoxypropyl)amino]propyl]-2-methylbenzoic acid is Cc1cc(C[C@@H](C)N(CC(O)COc2ccccc2)CC(O)COc2ccccc2)ccc1C(=O)O.
What is the InChIKey of 4-[(2R)-2-[bis(2-hydroxy-3-phenoxypropyl)amino]propyl]-2-methylbenzoic acid?
The InChIKey is SMJNUKPSSNZXQC-PBGLPUTKSA-N. The full InChI is InChI=1S/C29H35NO6/c1-21-15-23(13-14-28(21)29(33)34)16-22(2)30(17-24(31)19-35-26-9-5-3-6-10-26)18-25(32)20-36-27-11-7-4-8-12-27/h3-15,22,24-25,31-32H,16-20H2,1-2H3,(H,33,34)/t22-,24?,25?/m1/s1.
What are the key properties of 4-[(2R)-2-[bis(2-hydroxy-3-phenoxypropyl)amino]propyl]-2-methylbenzoic acid?
4-[(2R)-2-[bis(2-hydroxy-3-phenoxypropyl)amino]propyl]-2-methylbenzoic acid has a molecular weight of 493.60 g/mol, XLogP of 3.81, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-[bis(2-hydroxy-3-phenoxypropyl)amino]propyl]-2-methylbenzoic acid is sourced from PubChem (CID 67905505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).