2-amino-3-[4-(2-oxopropylamino)phenyl]propanoic acid;ethane

C14H22N2O3 — CID 145486712

IUPAC2-amino-3-[4-(2-oxopropylamino)phenyl]propanoic acid;ethane
SMILESCC.CC(=O)CNc1ccc(CC(N)C(=O)O)cc1
InChIInChI=1S/C12H16N2O3.C2H6/c1-8(15)7-14-10-4-2-9(3-5-10)6-11(13)12(16)17;1-2/h2-5,11,14H,6-7,13H2,1H3,(H,16,17);1-2H3
InChIKeyWCPOWTKCUUSULL-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.67
Rot. Bonds6

About 2-amino-3-[4-(2-oxopropylamino)phenyl]propanoic acid;ethane

2-amino-3-[4-(2-oxopropylamino)phenyl]propanoic acid;ethane (PubChem CID 145486712) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-amino-3-[4-(2-oxopropylamino)phenyl]propanoic acid;ethane.

Molecular Properties

Compound Name2-amino-3-[4-(2-oxopropylamino)phenyl]propanoic acid;ethane
PubChem CID145486712
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name2-amino-3-[4-(2-oxopropylamino)phenyl]propanoic acid;ethane
SMILESCC.CC(=O)CNc1ccc(CC(N)C(=O)O)cc1
InChIInChI=1S/C12H16N2O3.C2H6/c1-8(15)7-14-10-4-2-9(3-5-10)6-11(13)12(16)17;1-2/h2-5,11,14H,6-7,13H2,1H3,(H,16,17);1-2H3
InChIKeyWCPOWTKCUUSULL-UHFFFAOYSA-N
XLogP1.67
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-[4-(3-oxobutanoyl)phenyl]propanoic acid;2-amino-3-[4-(3-oxobutyl)phenyl]propanoic acid;2-amino-3-[4-(2-oxopropylamino)phenyl]propanoic acid
CID 160573488
2-amino-3-[4-(ethylamino)phenyl]propanoic acid;dihydrochloride
CID 22603322
(2S)-2-amino-3-[4-(benzylamino)phenyl]propanoic acid
CID 59773787
(2S)-2-amino-3-[4-[[2-(4-hydroxyanilino)acetyl]oxymethyl]phenyl]propanoic acid
CID 68754922
1-[4-(2-oxopropylamino)anilino]propan-2-one
CID 141317857
(2S)-2-amino-3-[4-(hydroxycarbamoylamino)phenyl]propanoic acid
CID 87167092
2-amino-3-[4-(2-methylbutan-2-ylamino)phenyl]propanoic acid
CID 22603295
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
(2S)-2-amino-3-[4-(methylcarbamoylamino)phenyl]propanoic acid
CID 66819935
(2S)-2-amino-3-(4-ethylphenyl)propanoic acid
CID 13406785
2-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 13406788

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(2-oxopropylamino)phenyl]propanoic acid;ethane?
The IUPAC name of 2-amino-3-[4-(2-oxopropylamino)phenyl]propanoic acid;ethane (CID 145486712) is 2-amino-3-[4-(2-oxopropylamino)phenyl]propanoic acid;ethane.
What is the SMILES notation for 2-amino-3-[4-(2-oxopropylamino)phenyl]propanoic acid;ethane?
The canonical SMILES for 2-amino-3-[4-(2-oxopropylamino)phenyl]propanoic acid;ethane is CC.CC(=O)CNc1ccc(CC(N)C(=O)O)cc1.
What is the InChIKey of 2-amino-3-[4-(2-oxopropylamino)phenyl]propanoic acid;ethane?
The InChIKey is WCPOWTKCUUSULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3.C2H6/c1-8(15)7-14-10-4-2-9(3-5-10)6-11(13)12(16)17;1-2/h2-5,11,14H,6-7,13H2,1H3,(H,16,17);1-2H3.
What are the key properties of 2-amino-3-[4-(2-oxopropylamino)phenyl]propanoic acid;ethane?
2-amino-3-[4-(2-oxopropylamino)phenyl]propanoic acid;ethane has a molecular weight of 266.34 g/mol, XLogP of 1.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(2-oxopropylamino)phenyl]propanoic acid;ethane is sourced from PubChem (CID 145486712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).