2-(naphthalen-1-ylamino)butanedioic acid

C14H13NO4 — CID 115144291

IUPAC2-(naphthalen-1-ylamino)butanedioic acid
SMILESO=C(O)CC(Nc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C14H13NO4/c16-13(17)8-12(14(18)19)15-11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12,15H,8H2,(H,16,17)(H,18,19)
InChIKeyQLBJCESWLDMLLY-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.18
Rot. Bonds5

About 2-(naphthalen-1-ylamino)butanedioic acid

2-(naphthalen-1-ylamino)butanedioic acid (PubChem CID 115144291) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is 2-(naphthalen-1-ylamino)butanedioic acid.

Molecular Properties

Compound Name2-(naphthalen-1-ylamino)butanedioic acid
PubChem CID115144291
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name2-(naphthalen-1-ylamino)butanedioic acid
SMILESO=C(O)CC(Nc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C14H13NO4/c16-13(17)8-12(14(18)19)15-11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12,15H,8H2,(H,16,17)(H,18,19)
InChIKeyQLBJCESWLDMLLY-UHFFFAOYSA-N
XLogP2.18
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(naphthalen-1-ylamino)butanoic acid
CID 64667732
(2R)-2-(naphthalen-1-ylcarbamoylamino)butanedioic acid
CID 40606625
2-(naphthalen-1-ylamino)-5-oxopentanoic acid
CID 144900883
(2S)-5-amino-2-(naphthalen-1-ylamino)pentanoic acid
CID 141020858
(2S)-2-(9H-fluoren-1-ylamino)butanedioic acid
CID 90023678
azane;(2S)-2-(naphthalen-1-ylamino)propanoic acid
CID 66694712
(2S)-2-(2-cyanoanilino)butanedioic acid
CID 70229683
(2R)-2-(naphthalen-1-ylcarbamoylamino)pentanedioic acid
CID 95559600
3-amino-4-(naphthalen-1-ylamino)-4-oxobutanoic acid
CID 64896628
2-(methylamino)-3-(naphthalen-1-ylamino)propanoic acid
CID 115255971
(2S)-4-hydroxy-2-(naphthalen-1-ylcarbamoylamino)butanoic acid
CID 107823831
2-anilinoacetic acid;2-(naphthalen-1-ylamino)propanoic acid
CID 77283479

Frequently Asked Questions

What is the IUPAC name of 2-(naphthalen-1-ylamino)butanedioic acid?
The IUPAC name of 2-(naphthalen-1-ylamino)butanedioic acid (CID 115144291) is 2-(naphthalen-1-ylamino)butanedioic acid.
What is the SMILES notation for 2-(naphthalen-1-ylamino)butanedioic acid?
The canonical SMILES for 2-(naphthalen-1-ylamino)butanedioic acid is O=C(O)CC(Nc1cccc2ccccc12)C(=O)O.
What is the InChIKey of 2-(naphthalen-1-ylamino)butanedioic acid?
The InChIKey is QLBJCESWLDMLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c16-13(17)8-12(14(18)19)15-11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12,15H,8H2,(H,16,17)(H,18,19).
What are the key properties of 2-(naphthalen-1-ylamino)butanedioic acid?
2-(naphthalen-1-ylamino)butanedioic acid has a molecular weight of 259.26 g/mol, XLogP of 2.18, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(naphthalen-1-ylamino)butanedioic acid is sourced from PubChem (CID 115144291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).