(2R)-2-[3-(3-hydroxyphenyl)propanoylamino]pentanedioic acid

C14H17NO6 — CID 25138178

IUPAC(2R)-2-[3-(3-hydroxyphenyl)propanoylamino]pentanedioic acid
SMILESO=C(O)CC[C@@H](NC(=O)CCc1cccc(O)c1)C(=O)O
InChIInChI=1S/C14H17NO6/c16-10-3-1-2-9(8-10)4-6-12(17)15-11(14(20)21)5-7-13(18)19/h1-3,8,11,16H,4-7H2,(H,15,17)(H,18,19)(H,20,21)/t11-/m1/s1
InChIKeyCIOUZWFDXXUDGL-LLVKDONJSA-N
MW295.29 g/mol
LogP0.76
Rot. Bonds8

About (2R)-2-[3-(3-hydroxyphenyl)propanoylamino]pentanedioic acid

(2R)-2-[3-(3-hydroxyphenyl)propanoylamino]pentanedioic acid (PubChem CID 25138178) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is (2R)-2-[3-(3-hydroxyphenyl)propanoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2R)-2-[3-(3-hydroxyphenyl)propanoylamino]pentanedioic acid
PubChem CID25138178
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name(2R)-2-[3-(3-hydroxyphenyl)propanoylamino]pentanedioic acid
SMILESO=C(O)CC[C@@H](NC(=O)CCc1cccc(O)c1)C(=O)O
InChIInChI=1S/C14H17NO6/c16-10-3-1-2-9(8-10)4-6-12(17)15-11(14(20)21)5-7-13(18)19/h1-3,8,11,16H,4-7H2,(H,15,17)(H,18,19)(H,20,21)/t11-/m1/s1
InChIKeyCIOUZWFDXXUDGL-LLVKDONJSA-N
XLogP0.76
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[3-(3-hydroxyphenyl)propanoylamino]pentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107820137
3-(3-hydroxyphenyl)propanoic acid;3-phenylpropanoic acid
CID 175603484
(2R)-2-(3-phenylpropanoylamino)butanedioic acid
CID 59098389
CID 131882838
CID 131882838
2-[3-(3-aminophenyl)propanoylamino]pentanoic acid
CID 115341301
(2R)-3-hydroxy-2-[[2-(3-hydroxyphenyl)acetyl]amino]propanoic acid
CID 80749726
6-amino-5-[[4-carboxy-2-[3-[4-(3-hydroxyphenyl)phenyl]propanoylamino]butanoyl]amino]-6-oxohexanoic acid
CID 123783597
3-(3-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoic acid
CID 112758397
(2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid
CID 99966260
(2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid
CID 100780583
(4S)-5-amino-5-oxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]pentanoic acid
CID 57336493
(2S)-2-(carbamoylamino)pentanedioic acid;3-(4-hydroxy-3-phosphanylphenyl)propanoic acid
CID 143672053

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(3-hydroxyphenyl)propanoylamino]pentanedioic acid?
The IUPAC name of (2R)-2-[3-(3-hydroxyphenyl)propanoylamino]pentanedioic acid (CID 25138178) is (2R)-2-[3-(3-hydroxyphenyl)propanoylamino]pentanedioic acid.
What is the SMILES notation for (2R)-2-[3-(3-hydroxyphenyl)propanoylamino]pentanedioic acid?
The canonical SMILES for (2R)-2-[3-(3-hydroxyphenyl)propanoylamino]pentanedioic acid is O=C(O)CC[C@@H](NC(=O)CCc1cccc(O)c1)C(=O)O.
What is the InChIKey of (2R)-2-[3-(3-hydroxyphenyl)propanoylamino]pentanedioic acid?
The InChIKey is CIOUZWFDXXUDGL-LLVKDONJSA-N. The full InChI is InChI=1S/C14H17NO6/c16-10-3-1-2-9(8-10)4-6-12(17)15-11(14(20)21)5-7-13(18)19/h1-3,8,11,16H,4-7H2,(H,15,17)(H,18,19)(H,20,21)/t11-/m1/s1.
What are the key properties of (2R)-2-[3-(3-hydroxyphenyl)propanoylamino]pentanedioic acid?
(2R)-2-[3-(3-hydroxyphenyl)propanoylamino]pentanedioic acid has a molecular weight of 295.29 g/mol, XLogP of 0.76, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(3-hydroxyphenyl)propanoylamino]pentanedioic acid is sourced from PubChem (CID 25138178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).