(3R)-3-amino-4-[4-(3-methoxy-3-oxopropyl)phenyl]-4-oxobutanoic acid

C14H17NO5 — CID 174365398

IUPAC(3R)-3-amino-4-[4-(3-methoxy-3-oxopropyl)phenyl]-4-oxobutanoic acid
SMILESCOC(=O)CCc1ccc(C(=O)[C@H](N)CC(=O)O)cc1
InChIInChI=1S/C14H17NO5/c1-20-13(18)7-4-9-2-5-10(6-3-9)14(19)11(15)8-12(16)17/h2-3,5-6,11H,4,7-8,15H2,1H3,(H,16,17)/t11-/m1/s1
InChIKeyNOKVVAPNVOWAQX-LLVKDONJSA-N
MW279.29 g/mol
LogP0.78
Rot. Bonds7

About (3R)-3-amino-4-[4-(3-methoxy-3-oxopropyl)phenyl]-4-oxobutanoic acid

(3R)-3-amino-4-[4-(3-methoxy-3-oxopropyl)phenyl]-4-oxobutanoic acid (PubChem CID 174365398) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is (3R)-3-amino-4-[4-(3-methoxy-3-oxopropyl)phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-3-amino-4-[4-(3-methoxy-3-oxopropyl)phenyl]-4-oxobutanoic acid
PubChem CID174365398
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name(3R)-3-amino-4-[4-(3-methoxy-3-oxopropyl)phenyl]-4-oxobutanoic acid
SMILESCOC(=O)CCc1ccc(C(=O)[C@H](N)CC(=O)O)cc1
InChIInChI=1S/C14H17NO5/c1-20-13(18)7-4-9-2-5-10(6-3-9)14(19)11(15)8-12(16)17/h2-3,5-6,11H,4,7-8,15H2,1H3,(H,16,17)/t11-/m1/s1
InChIKeyNOKVVAPNVOWAQX-LLVKDONJSA-N
XLogP0.78
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-amino-4-[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenyl]-4-oxobutanoic acid
CID 18396689
methyl 3-[4-[amino(phenyl)methyl]phenyl]propanoate
CID 10635677
3-[4-(1-amino-3-methoxy-3-oxopropyl)phenyl]propanoic acid;hydrochloride
CID 162344784
methyl 3-[4-(4-phenylphenyl)phenyl]propanoate
CID 69206363
benzamide;methyl 3-phenylpropanoate
CID 154677392
methyl 3-[4-[4-(3-methoxy-3-oxopropyl)phenoxy]phenyl]propanoate
CID 12706785
methyl 3-[4-(bromomethyl)phenyl]propanoate
CID 54283580
methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride
CID 19376397
tert-butyl 2-[[4-(3-methoxy-3-oxopropyl)benzoyl]amino]propanoate
CID 140983946
methyl 3-(3,4-diaminophenyl)propanoate
CID 122514005
methyl 3-[4-(4-fluorophenyl)phenyl]propanoate
CID 67181950
tert-butyl 4-(3-methoxy-3-oxopropyl)benzoate
CID 10422914

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-[4-(3-methoxy-3-oxopropyl)phenyl]-4-oxobutanoic acid?
The IUPAC name of (3R)-3-amino-4-[4-(3-methoxy-3-oxopropyl)phenyl]-4-oxobutanoic acid (CID 174365398) is (3R)-3-amino-4-[4-(3-methoxy-3-oxopropyl)phenyl]-4-oxobutanoic acid.
What is the SMILES notation for (3R)-3-amino-4-[4-(3-methoxy-3-oxopropyl)phenyl]-4-oxobutanoic acid?
The canonical SMILES for (3R)-3-amino-4-[4-(3-methoxy-3-oxopropyl)phenyl]-4-oxobutanoic acid is COC(=O)CCc1ccc(C(=O)[C@H](N)CC(=O)O)cc1.
What is the InChIKey of (3R)-3-amino-4-[4-(3-methoxy-3-oxopropyl)phenyl]-4-oxobutanoic acid?
The InChIKey is NOKVVAPNVOWAQX-LLVKDONJSA-N. The full InChI is InChI=1S/C14H17NO5/c1-20-13(18)7-4-9-2-5-10(6-3-9)14(19)11(15)8-12(16)17/h2-3,5-6,11H,4,7-8,15H2,1H3,(H,16,17)/t11-/m1/s1.
What are the key properties of (3R)-3-amino-4-[4-(3-methoxy-3-oxopropyl)phenyl]-4-oxobutanoic acid?
(3R)-3-amino-4-[4-(3-methoxy-3-oxopropyl)phenyl]-4-oxobutanoic acid has a molecular weight of 279.29 g/mol, XLogP of 0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-[4-(3-methoxy-3-oxopropyl)phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 174365398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).