(2S)-4-(3-hydroxyanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate

C14H22N3O4+ — CID 7591210

IUPAC(2S)-4-(3-hydroxyanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate
SMILESC[NH2+]CCC[NH2+][C@@H](CC(=O)Nc1cccc(O)c1)C(=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-15-6-3-7-16-12(14(20)21)9-13(19)17-10-4-2-5-11(18)8-10/h2,4-5,8,12,15-16,18H,3,6-7,9H2,1H3,(H,17,19)(H,20,21)/p+1/t12-/m0/s1
InChIKeyLNWCPKBSLUUEBW-LBPRGKRZSA-O
MW296.35 g/mol
LogP-3.01
Rot. Bonds9

About (2S)-4-(3-hydroxyanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate

(2S)-4-(3-hydroxyanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate (PubChem CID 7591210) has the molecular formula C14H22N3O4+ and a molecular weight of 296.35 g/mol. Its IUPAC name is (2S)-4-(3-hydroxyanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate.

Molecular Properties

Compound Name(2S)-4-(3-hydroxyanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate
PubChem CID7591210
Molecular FormulaC14H22N3O4+
Molecular Weight296.35 g/mol
Exact Mass296.16
IUPAC Name(2S)-4-(3-hydroxyanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate
SMILESC[NH2+]CCC[NH2+][C@@H](CC(=O)Nc1cccc(O)c1)C(=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-15-6-3-7-16-12(14(20)21)9-13(19)17-10-4-2-5-11(18)8-10/h2,4-5,8,12,15-16,18H,3,6-7,9H2,1H3,(H,17,19)(H,20,21)/p+1/t12-/m0/s1
InChIKeyLNWCPKBSLUUEBW-LBPRGKRZSA-O
XLogP-3.01
TPSA122.68 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 5-3.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(6-azaniumylhexylazaniumyl)-4-(3-hydroxyanilino)-4-oxobutanoate
CID 7591216
(2R)-4-(3,5-dimethylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate
CID 7591656
(2S)-4-(3-chloro-4-methylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate
CID 7591756
(2S)-4-(2,3-dimethylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate
CID 7591554
(2S)-4-(3-hydroxyanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate
CID 7591218
(2R)-2-(6-azaniumylhexylazaniumyl)-4-(3-methylanilino)-4-oxobutanoate
CID 7590871
4-anilino-4-oxo-2-(propylazaniumyl)butanoate
CID 6914815
(2S)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-(3-methylanilino)-4-oxobutanoate
CID 7165983
(2S)-2-[3-(methylazaniumyl)propylazaniumyl]-4-(2-methyl-5-nitroanilino)-4-oxobutanoate
CID 7592040
(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylazaniumyl)butanoate
CID 7591404
3-amino-N-(3-hydroxyphenyl)butanamide
CID 61165718
(2R)-2-(3-methoxypropylazaniumyl)-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoate
CID 7592986

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3-hydroxyanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate?
The IUPAC name of (2S)-4-(3-hydroxyanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate (CID 7591210) is (2S)-4-(3-hydroxyanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate.
What is the SMILES notation for (2S)-4-(3-hydroxyanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate?
The canonical SMILES for (2S)-4-(3-hydroxyanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate is C[NH2+]CCC[NH2+][C@@H](CC(=O)Nc1cccc(O)c1)C(=O)[O-].
What is the InChIKey of (2S)-4-(3-hydroxyanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate?
The InChIKey is LNWCPKBSLUUEBW-LBPRGKRZSA-O. The full InChI is InChI=1S/C14H21N3O4/c1-15-6-3-7-16-12(14(20)21)9-13(19)17-10-4-2-5-11(18)8-10/h2,4-5,8,12,15-16,18H,3,6-7,9H2,1H3,(H,17,19)(H,20,21)/p+1/t12-/m0/s1.
What are the key properties of (2S)-4-(3-hydroxyanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate?
(2S)-4-(3-hydroxyanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate has a molecular weight of 296.35 g/mol, XLogP of -3.01, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(3-hydroxyanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate is sourced from PubChem (CID 7591210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).