2-amino-3-(4-amino-4-carboxybutanoyl)-5-(diethylamino)benzoic acid

C16H23N3O5 — CID 70613657

IUPAC2-amino-3-(4-amino-4-carboxybutanoyl)-5-(diethylamino)benzoic acid
SMILESCCN(CC)c1cc(C(=O)O)c(N)c(C(=O)CCC(N)C(=O)O)c1
InChIInChI=1S/C16H23N3O5/c1-3-19(4-2)9-7-10(14(18)11(8-9)15(21)22)13(20)6-5-12(17)16(23)24/h7-8,12H,3-6,17-18H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyWEWIXQOQXSBPQN-UHFFFAOYSA-N
MW337.38 g/mol
LogP1.19
Rot. Bonds9

About 2-amino-3-(4-amino-4-carboxybutanoyl)-5-(diethylamino)benzoic acid

2-amino-3-(4-amino-4-carboxybutanoyl)-5-(diethylamino)benzoic acid (PubChem CID 70613657) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-amino-3-(4-amino-4-carboxybutanoyl)-5-(diethylamino)benzoic acid.

Molecular Properties

Compound Name2-amino-3-(4-amino-4-carboxybutanoyl)-5-(diethylamino)benzoic acid
PubChem CID70613657
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC Name2-amino-3-(4-amino-4-carboxybutanoyl)-5-(diethylamino)benzoic acid
SMILESCCN(CC)c1cc(C(=O)O)c(N)c(C(=O)CCC(N)C(=O)O)c1
InChIInChI=1S/C16H23N3O5/c1-3-19(4-2)9-7-10(14(18)11(8-9)15(21)22)13(20)6-5-12(17)16(23)24/h7-8,12H,3-6,17-18H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyWEWIXQOQXSBPQN-UHFFFAOYSA-N
XLogP1.19
TPSA146.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-(diethylamino)-3-methylbenzoic acid
CID 70548387
2-amino-3-[4-(diethylamino)phenyl]propanoic acid;dihydrochloride
CID 18314886
2-amino-4-(N-ethylanilino)butanoic acid
CID 63027828
2-amino-3-[3-(diethylamino)phenyl]propanoic acid
CID 22603383
2-amino-4-(N-ethyl-4-methylanilino)butanoic acid
CID 63052954
2-amino-5-(2-amino-5-nitrophenyl)-5-oxopentanoic acid
CID 66694556
2-amino-3-[4-(diethylamino)-2-methylphenyl]propanoic acid
CID 170880204
5-(diethylamino)-2-formylbenzoic acid
CID 20568014
(2S)-2-aminopentanedioic acid;benzene
CID 161035359
2-amino-5-oxo-5-sulfanylpentanoic acid
CID 71435123
(2S)-2,5-diamino-5-oxopentanoic acid;gold
CID 87376233
4-(diethylamino)-2-(3-methylbutyl)benzoic acid
CID 18401314

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-amino-4-carboxybutanoyl)-5-(diethylamino)benzoic acid?
The IUPAC name of 2-amino-3-(4-amino-4-carboxybutanoyl)-5-(diethylamino)benzoic acid (CID 70613657) is 2-amino-3-(4-amino-4-carboxybutanoyl)-5-(diethylamino)benzoic acid.
What is the SMILES notation for 2-amino-3-(4-amino-4-carboxybutanoyl)-5-(diethylamino)benzoic acid?
The canonical SMILES for 2-amino-3-(4-amino-4-carboxybutanoyl)-5-(diethylamino)benzoic acid is CCN(CC)c1cc(C(=O)O)c(N)c(C(=O)CCC(N)C(=O)O)c1.
What is the InChIKey of 2-amino-3-(4-amino-4-carboxybutanoyl)-5-(diethylamino)benzoic acid?
The InChIKey is WEWIXQOQXSBPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5/c1-3-19(4-2)9-7-10(14(18)11(8-9)15(21)22)13(20)6-5-12(17)16(23)24/h7-8,12H,3-6,17-18H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2-amino-3-(4-amino-4-carboxybutanoyl)-5-(diethylamino)benzoic acid?
2-amino-3-(4-amino-4-carboxybutanoyl)-5-(diethylamino)benzoic acid has a molecular weight of 337.38 g/mol, XLogP of 1.19, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-amino-4-carboxybutanoyl)-5-(diethylamino)benzoic acid is sourced from PubChem (CID 70613657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).