(2S)-2-aminopentanedioic acid;2-(4-methoxyphenyl)ethanamine

C14H22N2O5 — CID 3045698

IUPAC(2S)-2-aminopentanedioic acid;2-(4-methoxyphenyl)ethanamine
SMILESCOc1ccc(CCN)cc1.N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C9H13NO.C5H9NO4/c1-11-9-4-2-8(3-5-9)6-7-10;6-3(5(9)10)1-2-4(7)8/h2-5H,6-7,10H2,1H3;3H,1-2,6H2,(H,7,8)(H,9,10)/t;3-/m.0/s1
InChIKeyJYZHTUKGXSBYRD-HVDRVSQOSA-N
MW298.34 g/mol
LogP0.46
Rot. Bonds7

About (2S)-2-aminopentanedioic acid;2-(4-methoxyphenyl)ethanamine

(2S)-2-aminopentanedioic acid;2-(4-methoxyphenyl)ethanamine (PubChem CID 3045698) has the molecular formula C14H22N2O5 and a molecular weight of 298.34 g/mol. Its IUPAC name is (2S)-2-aminopentanedioic acid;2-(4-methoxyphenyl)ethanamine.

Molecular Properties

Compound Name(2S)-2-aminopentanedioic acid;2-(4-methoxyphenyl)ethanamine
PubChem CID3045698
Molecular FormulaC14H22N2O5
Molecular Weight298.34 g/mol
Exact Mass298.15
IUPAC Name(2S)-2-aminopentanedioic acid;2-(4-methoxyphenyl)ethanamine
SMILESCOc1ccc(CCN)cc1.N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C9H13NO.C5H9NO4/c1-11-9-4-2-8(3-5-9)6-7-10;6-3(5(9)10)1-2-4(7)8/h2-5H,6-7,10H2,1H3;3H,1-2,6H2,(H,7,8)(H,9,10)/t;3-/m.0/s1
InChIKeyJYZHTUKGXSBYRD-HVDRVSQOSA-N
XLogP0.46
TPSA135.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-amino-4-(4-methoxyphenyl)butanoic acid
CID 18394844
(2S)-2-aminopentanedioic acid;anisole
CID 70447699
(2R)-2-aminopentanedioic acid;3-(4-hydroxyphenyl)propanoic acid;2-phenylethanamine
CID 67111402
(2R)-2-amino-5-(4-methoxyphenyl)-5-oxopentanoic acid
CID 134819868
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313
methyl (2S)-2-amino-4-(4-methoxyphenyl)butanoate
CID 171935110
(4S)-4-amino-5-[4-(carboxymethyl)phenoxy]-5-oxopentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-phenylethanamine
CID 89106857
(2S)-2-amino-8-[(4-methoxyphenyl)methoxy]-8-oxooctanoic acid
CID 153255398
4-amino-4-(4-methoxyphenyl)butanoic acid;hydrochloride
CID 71757574
2-amino-3-[4-(4-methoxyphenyl)phenyl]propanoic acid
CID 23285642
(2S)-2-aminopentanedioic acid;benzene
CID 161035359
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminopentanedioic acid;2-(4-methoxyphenyl)ethanamine?
The IUPAC name of (2S)-2-aminopentanedioic acid;2-(4-methoxyphenyl)ethanamine (CID 3045698) is (2S)-2-aminopentanedioic acid;2-(4-methoxyphenyl)ethanamine.
What is the SMILES notation for (2S)-2-aminopentanedioic acid;2-(4-methoxyphenyl)ethanamine?
The canonical SMILES for (2S)-2-aminopentanedioic acid;2-(4-methoxyphenyl)ethanamine is COc1ccc(CCN)cc1.N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-aminopentanedioic acid;2-(4-methoxyphenyl)ethanamine?
The InChIKey is JYZHTUKGXSBYRD-HVDRVSQOSA-N. The full InChI is InChI=1S/C9H13NO.C5H9NO4/c1-11-9-4-2-8(3-5-9)6-7-10;6-3(5(9)10)1-2-4(7)8/h2-5H,6-7,10H2,1H3;3H,1-2,6H2,(H,7,8)(H,9,10)/t;3-/m.0/s1.
What are the key properties of (2S)-2-aminopentanedioic acid;2-(4-methoxyphenyl)ethanamine?
(2S)-2-aminopentanedioic acid;2-(4-methoxyphenyl)ethanamine has a molecular weight of 298.34 g/mol, XLogP of 0.46, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminopentanedioic acid;2-(4-methoxyphenyl)ethanamine is sourced from PubChem (CID 3045698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).