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

C38H48N4O10 — CID 160573488

IUPAC2-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
SMILESCC(=O)CC(=O)c1ccc(CC(N)C(=O)O)cc1.CC(=O)CCc1ccc(CC(N)C(=O)O)cc1.CC(=O)CNc1ccc(CC(N)C(=O)O)cc1
InChIInChI=1S/C13H15NO4.C13H17NO3.C12H16N2O3/c1-8(15)6-12(16)10-4-2-9(3-5-10)7-11(14)13(17)18;1-9(15)2-3-10-4-6-11(7-5-10)8-12(14)13(16)17;1-8(15)7-14-10-4-2-9(3-5-10)6-11(13)12(16)17/h2-5,11H,6-7,14H2,1H3,(H,17,18);4-7,12H,2-3,8,14H2,1H3,(H,16,17);2-5,11,14H,6-7,13H2,1H3,(H,16,17)
InChIKeyRAVMMFLPPUEVKQ-UHFFFAOYSA-N
MW720.82 g/mol
LogP2.61
Rot. Bonds18

About 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

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 (PubChem CID 160573488) has the molecular formula C38H48N4O10 and a molecular weight of 720.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID160573488
Molecular FormulaC38H48N4O10
Molecular Weight720.82 g/mol
Exact Mass720.34
IUPAC Name2-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
SMILESCC(=O)CC(=O)c1ccc(CC(N)C(=O)O)cc1.CC(=O)CCc1ccc(CC(N)C(=O)O)cc1.CC(=O)CNc1ccc(CC(N)C(=O)O)cc1
InChIInChI=1S/C13H15NO4.C13H17NO3.C12H16N2O3/c1-8(15)6-12(16)10-4-2-9(3-5-10)7-11(14)13(17)18;1-9(15)2-3-10-4-6-11(7-5-10)8-12(14)13(16)17;1-8(15)7-14-10-4-2-9(3-5-10)6-11(13)12(16)17/h2-5,11H,6-7,14H2,1H3,(H,17,18);4-7,12H,2-3,8,14H2,1H3,(H,16,17);2-5,11,14H,6-7,13H2,1H3,(H,16,17)
InChIKeyRAVMMFLPPUEVKQ-UHFFFAOYSA-N
XLogP2.61
TPSA270.27 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.82
LogP ≤ 52.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

2-amino-3-[4-(2-oxopropylamino)phenyl]propanoic acid;ethane
CID 145486712
2-amino-3-[4-(3-oxobutyl)phenyl]propanoic acid
CID 59658427
2-amino-3-[4-(ethylamino)phenyl]propanoic acid;dihydrochloride
CID 22603322
(2S)-2-amino-3-[4-(2-fluoroacetyl)phenyl]propanoic acid
CID 102494901
(2S)-2-amino-3-[4-(2-bromoacetyl)phenyl]propanoic acid
CID 57148038
(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-(2-hydroxyethyl)phenyl]propanoic acid
CID 67057392
2-amino-3-[4-(2-hydroxyethyl)phenyl]propanoic acid
CID 77218984
(2S)-2-amino-3-[4-(hydroxycarbamoylamino)phenyl]propanoic acid
CID 87167092
2-amino-3-[4-(2-methylbutan-2-ylamino)phenyl]propanoic acid
CID 22603295

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)CC(=O)c1ccc(CC(N)C(=O)O)cc1.CC(=O)CCc1ccc(CC(N)C(=O)O)cc1.CC(=O)CNc1ccc(CC(N)C(=O)O)cc1.
What is the InChIKey of 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?
The InChIKey is RAVMMFLPPUEVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4.C13H17NO3.C12H16N2O3/c1-8(15)6-12(16)10-4-2-9(3-5-10)7-11(14)13(17)18;1-9(15)2-3-10-4-6-11(7-5-10)8-12(14)13(16)17;1-8(15)7-14-10-4-2-9(3-5-10)6-11(13)12(16)17/h2-5,11H,6-7,14H2,1H3,(H,17,18);4-7,12H,2-3,8,14H2,1H3,(H,16,17);2-5,11,14H,6-7,13H2,1H3,(H,16,17).
What are the key properties of 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?
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 has a molecular weight of 720.82 g/mol, XLogP of 2.61, 18 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160573488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).