(3S)-3-anilinobutanoic acid;(4R)-4-methyloxetan-2-one

C14H19NO4 — CID 158430583

IUPAC(3S)-3-anilinobutanoic acid;(4R)-4-methyloxetan-2-one
SMILESC[C@@H](CC(=O)O)Nc1ccccc1.C[C@@H]1CC(=O)O1
InChIInChI=1S/C10H13NO2.C4H6O2/c1-8(7-10(12)13)11-9-5-3-2-4-6-9;1-3-2-4(5)6-3/h2-6,8,11H,7H2,1H3,(H,12,13);3H,2H2,1H3/t8-;3-/m01/s1
InChIKeyHBPLUKVYSMOOMR-KQFXGGHGSA-N
MW265.31 g/mol
LogP2.28
Rot. Bonds4

About (3S)-3-anilinobutanoic acid;(4R)-4-methyloxetan-2-one

(3S)-3-anilinobutanoic acid;(4R)-4-methyloxetan-2-one (PubChem CID 158430583) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is (3S)-3-anilinobutanoic acid;(4R)-4-methyloxetan-2-one.

Molecular Properties

Compound Name(3S)-3-anilinobutanoic acid;(4R)-4-methyloxetan-2-one
PubChem CID158430583
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name(3S)-3-anilinobutanoic acid;(4R)-4-methyloxetan-2-one
SMILESC[C@@H](CC(=O)O)Nc1ccccc1.C[C@@H]1CC(=O)O1
InChIInChI=1S/C10H13NO2.C4H6O2/c1-8(7-10(12)13)11-9-5-3-2-4-6-9;1-3-2-4(5)6-3/h2-6,8,11H,7H2,1H3,(H,12,13);3H,2H2,1H3/t8-;3-/m01/s1
InChIKeyHBPLUKVYSMOOMR-KQFXGGHGSA-N
XLogP2.28
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-anilinohexan-3-one
CID 10397682
methyl (3R)-3-anilinobutanoate
CID 11333008
(3S)-3-(pyridin-4-ylamino)butanoic acid;dihydrochloride
CID 71432875
(3S)-3-(naphthalen-2-ylamino)butanoic acid;hydrochloride
CID 71432857
(3S)-3-anilino-1-[(1R,2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-1-one
CID 42564400
3-(3,4-dimethylanilino)butanoic acid
CID 12999033
tert-butyl N-(3-anilinobutanoyl)carbamate
CID 11608842
(3S)-3-[(1,4-dioxonaphthalen-2-yl)amino]butanoic acid
CID 98207655
3-[4-(dimethylsulfamoyl)anilino]butanoic acid
CID 43453879
3-(2,3-dihydro-1H-inden-2-ylcarbamoylamino)butanoic acid
CID 107843016
3-[(6-methyl-3-pyridinyl)amino]butanoic acid
CID 170628757
3-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 63868252

Frequently Asked Questions

What is the IUPAC name of (3S)-3-anilinobutanoic acid;(4R)-4-methyloxetan-2-one?
The IUPAC name of (3S)-3-anilinobutanoic acid;(4R)-4-methyloxetan-2-one (CID 158430583) is (3S)-3-anilinobutanoic acid;(4R)-4-methyloxetan-2-one.
What is the SMILES notation for (3S)-3-anilinobutanoic acid;(4R)-4-methyloxetan-2-one?
The canonical SMILES for (3S)-3-anilinobutanoic acid;(4R)-4-methyloxetan-2-one is C[C@@H](CC(=O)O)Nc1ccccc1.C[C@@H]1CC(=O)O1.
What is the InChIKey of (3S)-3-anilinobutanoic acid;(4R)-4-methyloxetan-2-one?
The InChIKey is HBPLUKVYSMOOMR-KQFXGGHGSA-N. The full InChI is InChI=1S/C10H13NO2.C4H6O2/c1-8(7-10(12)13)11-9-5-3-2-4-6-9;1-3-2-4(5)6-3/h2-6,8,11H,7H2,1H3,(H,12,13);3H,2H2,1H3/t8-;3-/m01/s1.
What are the key properties of (3S)-3-anilinobutanoic acid;(4R)-4-methyloxetan-2-one?
(3S)-3-anilinobutanoic acid;(4R)-4-methyloxetan-2-one has a molecular weight of 265.31 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-anilinobutanoic acid;(4R)-4-methyloxetan-2-one is sourced from PubChem (CID 158430583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).