3-[[4-(naphthalen-1-ylamino)-4-oxobutanoyl]amino]propanoic acid

C17H18N2O4 — CID 66831318

IUPAC3-[[4-(naphthalen-1-ylamino)-4-oxobutanoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)CCC(=O)Nc1cccc2ccccc12
InChIInChI=1S/C17H18N2O4/c20-15(18-11-10-17(22)23)8-9-16(21)19-14-7-3-5-12-4-1-2-6-13(12)14/h1-7H,8-11H2,(H,18,20)(H,19,21)(H,22,23)
InChIKeyBVJHOQFIAAZHBQ-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.15
Rot. Bonds7

About 3-[[4-(naphthalen-1-ylamino)-4-oxobutanoyl]amino]propanoic acid

3-[[4-(naphthalen-1-ylamino)-4-oxobutanoyl]amino]propanoic acid (PubChem CID 66831318) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 3-[[4-(naphthalen-1-ylamino)-4-oxobutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(naphthalen-1-ylamino)-4-oxobutanoyl]amino]propanoic acid
PubChem CID66831318
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name3-[[4-(naphthalen-1-ylamino)-4-oxobutanoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)CCC(=O)Nc1cccc2ccccc12
InChIInChI=1S/C17H18N2O4/c20-15(18-11-10-17(22)23)8-9-16(21)19-14-7-3-5-12-4-1-2-6-13(12)14/h1-7H,8-11H2,(H,18,20)(H,19,21)(H,22,23)
InChIKeyBVJHOQFIAAZHBQ-UHFFFAOYSA-N
XLogP2.15
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(naphthalen-1-ylamino)-4-oxobutanoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-(naphthalen-1-ylamino)-4-oxobutanoyl]amino]propanoic acid (CID 66831318) is 3-[[4-(naphthalen-1-ylamino)-4-oxobutanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-(naphthalen-1-ylamino)-4-oxobutanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-(naphthalen-1-ylamino)-4-oxobutanoyl]amino]propanoic acid is O=C(O)CCNC(=O)CCC(=O)Nc1cccc2ccccc12.
What is the InChIKey of 3-[[4-(naphthalen-1-ylamino)-4-oxobutanoyl]amino]propanoic acid?
The InChIKey is BVJHOQFIAAZHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c20-15(18-11-10-17(22)23)8-9-16(21)19-14-7-3-5-12-4-1-2-6-13(12)14/h1-7H,8-11H2,(H,18,20)(H,19,21)(H,22,23).
What are the key properties of 3-[[4-(naphthalen-1-ylamino)-4-oxobutanoyl]amino]propanoic acid?
3-[[4-(naphthalen-1-ylamino)-4-oxobutanoyl]amino]propanoic acid has a molecular weight of 314.34 g/mol, XLogP of 2.15, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(naphthalen-1-ylamino)-4-oxobutanoyl]amino]propanoic acid is sourced from PubChem (CID 66831318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).