(2R)-2-aminopentanedioic acid;3-[carboxymethyl(2-phenylethyl)amino]propanoic acid

C18H26N2O8 — CID 70090053

IUPAC(2R)-2-aminopentanedioic acid;3-[carboxymethyl(2-phenylethyl)amino]propanoic acid
SMILESN[C@H](CCC(=O)O)C(=O)O.O=C(O)CCN(CCc1ccccc1)CC(=O)O
InChIInChI=1S/C13H17NO4.C5H9NO4/c15-12(16)7-9-14(10-13(17)18)8-6-11-4-2-1-3-5-11;6-3(5(9)10)1-2-4(7)8/h1-5H,6-10H2,(H,15,16)(H,17,18);3H,1-2,6H2,(H,7,8)(H,9,10)/t;3-/m.1/s1
InChIKeyDKMKDASCNJGPDK-ZYRQIYSTSA-N
MW398.41 g/mol
LogP0.35
Rot. Bonds12

About (2R)-2-aminopentanedioic acid;3-[carboxymethyl(2-phenylethyl)amino]propanoic acid

(2R)-2-aminopentanedioic acid;3-[carboxymethyl(2-phenylethyl)amino]propanoic acid (PubChem CID 70090053) has the molecular formula C18H26N2O8 and a molecular weight of 398.41 g/mol. Its IUPAC name is (2R)-2-aminopentanedioic acid;3-[carboxymethyl(2-phenylethyl)amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-aminopentanedioic acid;3-[carboxymethyl(2-phenylethyl)amino]propanoic acid
PubChem CID70090053
Molecular FormulaC18H26N2O8
Molecular Weight398.41 g/mol
Exact Mass398.17
IUPAC Name(2R)-2-aminopentanedioic acid;3-[carboxymethyl(2-phenylethyl)amino]propanoic acid
SMILESN[C@H](CCC(=O)O)C(=O)O.O=C(O)CCN(CCc1ccccc1)CC(=O)O
InChIInChI=1S/C13H17NO4.C5H9NO4/c15-12(16)7-9-14(10-13(17)18)8-6-11-4-2-1-3-5-11;6-3(5(9)10)1-2-4(7)8/h1-5H,6-10H2,(H,15,16)(H,17,18);3H,1-2,6H2,(H,7,8)(H,9,10)/t;3-/m.1/s1
InChIKeyDKMKDASCNJGPDK-ZYRQIYSTSA-N
XLogP0.35
TPSA178.46 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 50.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-oxopropyl(2-phenylethyl)amino]propanoic acid
CID 82329103
(2S)-2-aminopentanedioic acid;benzene
CID 161035359
sodium;(2S)-2-aminopentanedioic acid;2-phenylethanone
CID 161124735
(2S)-2-amino-4-phenylbutanoic acid;bohrium
CID 59366799
(2R)-2-aminopentanedioic acid;3-(4-hydroxyphenyl)propanoic acid;2-phenylethanamine
CID 67111402
(2S)-2-aminopentanedioic acid;toluene
CID 67117620
(4S)-4-amino-5-oxo-5-phenylmethoxypentanoic acid
CID 7009632
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
2-aminopentanedioic acid
CID 611
4-aminobutanoic acid;(2S)-2-aminopentanedioic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 68766473
(2S)-2-aminopentanedioic acid;2-hydroxy-2-phenylacetic acid
CID 70362572
3-[3-(dimethylamino)propyl-(2-phenylethyl)amino]propanoic acid
CID 82330379

Frequently Asked Questions

What is the IUPAC name of (2R)-2-aminopentanedioic acid;3-[carboxymethyl(2-phenylethyl)amino]propanoic acid?
The IUPAC name of (2R)-2-aminopentanedioic acid;3-[carboxymethyl(2-phenylethyl)amino]propanoic acid (CID 70090053) is (2R)-2-aminopentanedioic acid;3-[carboxymethyl(2-phenylethyl)amino]propanoic acid.
What is the SMILES notation for (2R)-2-aminopentanedioic acid;3-[carboxymethyl(2-phenylethyl)amino]propanoic acid?
The canonical SMILES for (2R)-2-aminopentanedioic acid;3-[carboxymethyl(2-phenylethyl)amino]propanoic acid is N[C@H](CCC(=O)O)C(=O)O.O=C(O)CCN(CCc1ccccc1)CC(=O)O.
What is the InChIKey of (2R)-2-aminopentanedioic acid;3-[carboxymethyl(2-phenylethyl)amino]propanoic acid?
The InChIKey is DKMKDASCNJGPDK-ZYRQIYSTSA-N. The full InChI is InChI=1S/C13H17NO4.C5H9NO4/c15-12(16)7-9-14(10-13(17)18)8-6-11-4-2-1-3-5-11;6-3(5(9)10)1-2-4(7)8/h1-5H,6-10H2,(H,15,16)(H,17,18);3H,1-2,6H2,(H,7,8)(H,9,10)/t;3-/m.1/s1.
What are the key properties of (2R)-2-aminopentanedioic acid;3-[carboxymethyl(2-phenylethyl)amino]propanoic acid?
(2R)-2-aminopentanedioic acid;3-[carboxymethyl(2-phenylethyl)amino]propanoic acid has a molecular weight of 398.41 g/mol, XLogP of 0.35, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-aminopentanedioic acid;3-[carboxymethyl(2-phenylethyl)amino]propanoic acid is sourced from PubChem (CID 70090053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).