(2S)-2-(diethylaminomethylamino)-3-phenylpropanoic acid

C14H22N2O2 — CID 67664656

IUPAC(2S)-2-(diethylaminomethylamino)-3-phenylpropanoic acid
SMILESCCN(CC)CN[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H22N2O2/c1-3-16(4-2)11-15-13(14(17)18)10-12-8-6-5-7-9-12/h5-9,13,15H,3-4,10-11H2,1-2H3,(H,17,18)/t13-/m0/s1
InChIKeyQXUVCRKSHKZMKZ-ZDUSSCGKSA-N
MW250.34 g/mol
LogP1.57
Rot. Bonds8

About (2S)-2-(diethylaminomethylamino)-3-phenylpropanoic acid

(2S)-2-(diethylaminomethylamino)-3-phenylpropanoic acid (PubChem CID 67664656) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is (2S)-2-(diethylaminomethylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(diethylaminomethylamino)-3-phenylpropanoic acid
PubChem CID67664656
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name(2S)-2-(diethylaminomethylamino)-3-phenylpropanoic acid
SMILESCCN(CC)CN[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H22N2O2/c1-3-16(4-2)11-15-13(14(17)18)10-12-8-6-5-7-9-12/h5-9,13,15H,3-4,10-11H2,1-2H3,(H,17,18)/t13-/m0/s1
InChIKeyQXUVCRKSHKZMKZ-ZDUSSCGKSA-N
XLogP1.57
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
(2S)-2-(ethylsulfanylmethylamino)-3-phenylpropanoic acid
CID 67703263
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
(2S)-2-(but-2-ynylamino)-3-phenylpropanoic acid
CID 101045533
2-(pentylamino)-3-phenylpropanoic acid;hydrate
CID 175282297
(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 11989622
(2R)-3-phenyl-2-(2-phenylbutylamino)propanoic acid
CID 122037987
(2S)-2-(tert-butylamino)-3-phenylpropanoic acid;hydrochloride
CID 66836735
(2R)-3-phenyl-2-(phosphanylamino)propanoic acid
CID 70012014
(2R)-2-(benzylamino)-3-(4-phenylphenyl)propanoic acid
CID 121475383
(2S)-2-(isocyanomethylamino)-3-phenylpropanoic acid
CID 145089599
(2R)-2-[(4-butoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 120511483

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(diethylaminomethylamino)-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-(diethylaminomethylamino)-3-phenylpropanoic acid (CID 67664656) is (2S)-2-(diethylaminomethylamino)-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-(diethylaminomethylamino)-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-(diethylaminomethylamino)-3-phenylpropanoic acid is CCN(CC)CN[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(diethylaminomethylamino)-3-phenylpropanoic acid?
The InChIKey is QXUVCRKSHKZMKZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-3-16(4-2)11-15-13(14(17)18)10-12-8-6-5-7-9-12/h5-9,13,15H,3-4,10-11H2,1-2H3,(H,17,18)/t13-/m0/s1.
What are the key properties of (2S)-2-(diethylaminomethylamino)-3-phenylpropanoic acid?
(2S)-2-(diethylaminomethylamino)-3-phenylpropanoic acid has a molecular weight of 250.34 g/mol, XLogP of 1.57, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(diethylaminomethylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 67664656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).