(2R)-2-(3-phenylpropanoylamino)butanedioic acid

C13H15NO5 — CID 59098389

IUPAC(2R)-2-(3-phenylpropanoylamino)butanedioic acid
SMILESO=C(O)C[C@@H](NC(=O)CCc1ccccc1)C(=O)O
InChIInChI=1S/C13H15NO5/c15-11(7-6-9-4-2-1-3-5-9)14-10(13(18)19)8-12(16)17/h1-5,10H,6-8H2,(H,14,15)(H,16,17)(H,18,19)/t10-/m1/s1
InChIKeyPOBGJTZEKYPGAV-SNVBAGLBSA-N
MW265.26 g/mol
LogP0.66
Rot. Bonds7

About (2R)-2-(3-phenylpropanoylamino)butanedioic acid

(2R)-2-(3-phenylpropanoylamino)butanedioic acid (PubChem CID 59098389) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is (2R)-2-(3-phenylpropanoylamino)butanedioic acid.

Molecular Properties

Compound Name(2R)-2-(3-phenylpropanoylamino)butanedioic acid
PubChem CID59098389
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name(2R)-2-(3-phenylpropanoylamino)butanedioic acid
SMILESO=C(O)C[C@@H](NC(=O)CCc1ccccc1)C(=O)O
InChIInChI=1S/C13H15NO5/c15-11(7-6-9-4-2-1-3-5-9)14-10(13(18)19)8-12(16)17/h1-5,10H,6-8H2,(H,14,15)(H,16,17)(H,18,19)/t10-/m1/s1
InChIKeyPOBGJTZEKYPGAV-SNVBAGLBSA-N
XLogP0.66
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-oxo-3-(3-phenylpropanoylamino)pentanoic acid
CID 22339955
CID 131882838
CID 131882838
(2S)-2-[3-(4-methoxyphenyl)propanoylamino]butanedioic acid
CID 112732957
(2R)-2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid
CID 119367532
2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid
CID 119165684
(2R)-3-[[(2R)-2-benzamido-2-carboxyethyl]disulfanyl]-2-(3-phenylpropanoylamino)propanoic acid
CID 15850967
2-[4-(4-fluorophenyl)butanoylamino]butanedioic acid
CID 82224351
4-amino-2-[3-(4-methylphenyl)propanoylamino]-4-oxobutanoic acid
CID 43357198
(2R)-4-amino-2-[3-(4-methylphenyl)propanoylamino]-4-oxobutanoic acid
CID 107821277
(2R)-4-amino-2-[3-(3-bromophenyl)propanoylamino]-4-oxobutanoic acid
CID 107821024
methyl 3-hydroxy-2-(3-phenylpropanoylamino)propanoate
CID 19957018
5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoic acid
CID 142026144

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-phenylpropanoylamino)butanedioic acid?
The IUPAC name of (2R)-2-(3-phenylpropanoylamino)butanedioic acid (CID 59098389) is (2R)-2-(3-phenylpropanoylamino)butanedioic acid.
What is the SMILES notation for (2R)-2-(3-phenylpropanoylamino)butanedioic acid?
The canonical SMILES for (2R)-2-(3-phenylpropanoylamino)butanedioic acid is O=C(O)C[C@@H](NC(=O)CCc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-(3-phenylpropanoylamino)butanedioic acid?
The InChIKey is POBGJTZEKYPGAV-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H15NO5/c15-11(7-6-9-4-2-1-3-5-9)14-10(13(18)19)8-12(16)17/h1-5,10H,6-8H2,(H,14,15)(H,16,17)(H,18,19)/t10-/m1/s1.
What are the key properties of (2R)-2-(3-phenylpropanoylamino)butanedioic acid?
(2R)-2-(3-phenylpropanoylamino)butanedioic acid has a molecular weight of 265.26 g/mol, XLogP of 0.66, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-phenylpropanoylamino)butanedioic acid is sourced from PubChem (CID 59098389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).