2-[[2-(dimethylamino)-3-phenylpropanoyl]amino]-3-[1-[(4-hydroxyphenyl)methyl]indol-3-yl]propanoic acid

C29H31N3O4 — CID 85447388

IUPAC2-[[2-(dimethylamino)-3-phenylpropanoyl]amino]-3-[1-[(4-hydroxyphenyl)methyl]indol-3-yl]propanoic acid
SMILESCN(C)C(Cc1ccccc1)C(=O)NC(Cc1cn(Cc2ccc(O)cc2)c2ccccc12)C(=O)O
InChIInChI=1S/C29H31N3O4/c1-31(2)27(16-20-8-4-3-5-9-20)28(34)30-25(29(35)36)17-22-19-32(26-11-7-6-10-24(22)26)18-21-12-14-23(33)15-13-21/h3-15,19,25,27,33H,16-18H2,1-2H3,(H,30,34)(H,35,36)
InChIKeySKYMFDAZOVUQPL-UHFFFAOYSA-N
MW485.58 g/mol
LogP3.68
Rot. Bonds10

About 2-[[2-(dimethylamino)-3-phenylpropanoyl]amino]-3-[1-[(4-hydroxyphenyl)methyl]indol-3-yl]propanoic acid

2-[[2-(dimethylamino)-3-phenylpropanoyl]amino]-3-[1-[(4-hydroxyphenyl)methyl]indol-3-yl]propanoic acid (PubChem CID 85447388) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-3-phenylpropanoyl]amino]-3-[1-[(4-hydroxyphenyl)methyl]indol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[[2-(dimethylamino)-3-phenylpropanoyl]amino]-3-[1-[(4-hydroxyphenyl)methyl]indol-3-yl]propanoic acid
PubChem CID85447388
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Name2-[[2-(dimethylamino)-3-phenylpropanoyl]amino]-3-[1-[(4-hydroxyphenyl)methyl]indol-3-yl]propanoic acid
SMILESCN(C)C(Cc1ccccc1)C(=O)NC(Cc1cn(Cc2ccc(O)cc2)c2ccccc12)C(=O)O
InChIInChI=1S/C29H31N3O4/c1-31(2)27(16-20-8-4-3-5-9-20)28(34)30-25(29(35)36)17-22-19-32(26-11-7-6-10-24(22)26)18-21-12-14-23(33)15-13-21/h3-15,19,25,27,33H,16-18H2,1-2H3,(H,30,34)(H,35,36)
InChIKeySKYMFDAZOVUQPL-UHFFFAOYSA-N
XLogP3.68
TPSA94.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(methylamino)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanoic acid
CID 68812969
3-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23148255
(2S)-2-(methylamino)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid
CID 68813563
(2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-hydroxyphenyl)methyl]indol-3-yl]propanoic acid
CID 68815280
2-(cyanoamino)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanoic acid
CID 87585983
methyl 2-amino-3-(1-benzylindol-3-yl)propanoate
CID 14659443
(2R)-2-[[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 126483105
2-(1-benzylindol-3-yl)-N-methylacetamide
CID 13010553
1-(1-benzylindol-3-yl)propan-2-amine
CID 3137663
(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 102142469
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18223402
3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 18784546

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)-3-phenylpropanoyl]amino]-3-[1-[(4-hydroxyphenyl)methyl]indol-3-yl]propanoic acid?
The IUPAC name of 2-[[2-(dimethylamino)-3-phenylpropanoyl]amino]-3-[1-[(4-hydroxyphenyl)methyl]indol-3-yl]propanoic acid (CID 85447388) is 2-[[2-(dimethylamino)-3-phenylpropanoyl]amino]-3-[1-[(4-hydroxyphenyl)methyl]indol-3-yl]propanoic acid.
What is the SMILES notation for 2-[[2-(dimethylamino)-3-phenylpropanoyl]amino]-3-[1-[(4-hydroxyphenyl)methyl]indol-3-yl]propanoic acid?
The canonical SMILES for 2-[[2-(dimethylamino)-3-phenylpropanoyl]amino]-3-[1-[(4-hydroxyphenyl)methyl]indol-3-yl]propanoic acid is CN(C)C(Cc1ccccc1)C(=O)NC(Cc1cn(Cc2ccc(O)cc2)c2ccccc12)C(=O)O.
What is the InChIKey of 2-[[2-(dimethylamino)-3-phenylpropanoyl]amino]-3-[1-[(4-hydroxyphenyl)methyl]indol-3-yl]propanoic acid?
The InChIKey is SKYMFDAZOVUQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-31(2)27(16-20-8-4-3-5-9-20)28(34)30-25(29(35)36)17-22-19-32(26-11-7-6-10-24(22)26)18-21-12-14-23(33)15-13-21/h3-15,19,25,27,33H,16-18H2,1-2H3,(H,30,34)(H,35,36).
What are the key properties of 2-[[2-(dimethylamino)-3-phenylpropanoyl]amino]-3-[1-[(4-hydroxyphenyl)methyl]indol-3-yl]propanoic acid?
2-[[2-(dimethylamino)-3-phenylpropanoyl]amino]-3-[1-[(4-hydroxyphenyl)methyl]indol-3-yl]propanoic acid has a molecular weight of 485.58 g/mol, XLogP of 3.68, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylamino)-3-phenylpropanoyl]amino]-3-[1-[(4-hydroxyphenyl)methyl]indol-3-yl]propanoic acid is sourced from PubChem (CID 85447388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).