2-[[3-(4-butoxyphenyl)-3-oxopropyl]amino]-3-hydroxybutanoic acid

C17H25NO5 — CID 3516328

IUPAC2-[[3-(4-butoxyphenyl)-3-oxopropyl]amino]-3-hydroxybutanoic acid
SMILESCCCCOc1ccc(C(=O)CCNC(C(=O)O)C(C)O)cc1
InChIInChI=1S/C17H25NO5/c1-3-4-11-23-14-7-5-13(6-8-14)15(20)9-10-18-16(12(2)19)17(21)22/h5-8,12,16,18-19H,3-4,9-11H2,1-2H3,(H,21,22)
InChIKeyVXBQPWWYHDUIPX-UHFFFAOYSA-N
MW323.39 g/mol
LogP1.86
Rot. Bonds11

About 2-[[3-(4-butoxyphenyl)-3-oxopropyl]amino]-3-hydroxybutanoic acid

2-[[3-(4-butoxyphenyl)-3-oxopropyl]amino]-3-hydroxybutanoic acid (PubChem CID 3516328) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is 2-[[3-(4-butoxyphenyl)-3-oxopropyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[3-(4-butoxyphenyl)-3-oxopropyl]amino]-3-hydroxybutanoic acid
PubChem CID3516328
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Name2-[[3-(4-butoxyphenyl)-3-oxopropyl]amino]-3-hydroxybutanoic acid
SMILESCCCCOc1ccc(C(=O)CCNC(C(=O)O)C(C)O)cc1
InChIInChI=1S/C17H25NO5/c1-3-4-11-23-14-7-5-13(6-8-14)15(20)9-10-18-16(12(2)19)17(21)22/h5-8,12,16,18-19H,3-4,9-11H2,1-2H3,(H,21,22)
InChIKeyVXBQPWWYHDUIPX-UHFFFAOYSA-N
XLogP1.86
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-2-[[3-(4-butoxyphenyl)-3-oxopropyl]amino]-3-methylpentanoic acid
CID 7126466
3-methyl-2-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]butanoic acid
CID 119348424
ethyl (2R,3R)-2-[(4-butoxybenzoyl)amino]-3-hydroxybutanoate
CID 95635789
2-hydroxy-4-(4-octoxyphenyl)-4-oxobutanoic acid
CID 70679366
1-(4-butoxyphenyl)-4,4,4-trifluorobutan-1-one
CID 105106823
3-(4-hexoxyphenyl)-3-oxopropanoic acid
CID 170886905
1-[4-(2-hydroxyethoxy)phenyl]decan-1-one
CID 43833904
butyl 4-oxo-4-(4-propoxyphenyl)butanoate
CID 60731121
2-bromo-1-(4-butoxyphenyl)ethanone
CID 11288719
3-hydroxy-2-(4-phenoxybutanoylamino)butanoic acid
CID 43238749
1-(4-ethoxyphenyl)-4-(methylamino)butan-1-one
CID 116555513
1,6-bis(4-dodecoxyphenyl)hexane-1,3,4,6-tetrone
CID 71405251

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-butoxyphenyl)-3-oxopropyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[3-(4-butoxyphenyl)-3-oxopropyl]amino]-3-hydroxybutanoic acid (CID 3516328) is 2-[[3-(4-butoxyphenyl)-3-oxopropyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[3-(4-butoxyphenyl)-3-oxopropyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[3-(4-butoxyphenyl)-3-oxopropyl]amino]-3-hydroxybutanoic acid is CCCCOc1ccc(C(=O)CCNC(C(=O)O)C(C)O)cc1.
What is the InChIKey of 2-[[3-(4-butoxyphenyl)-3-oxopropyl]amino]-3-hydroxybutanoic acid?
The InChIKey is VXBQPWWYHDUIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5/c1-3-4-11-23-14-7-5-13(6-8-14)15(20)9-10-18-16(12(2)19)17(21)22/h5-8,12,16,18-19H,3-4,9-11H2,1-2H3,(H,21,22).
What are the key properties of 2-[[3-(4-butoxyphenyl)-3-oxopropyl]amino]-3-hydroxybutanoic acid?
2-[[3-(4-butoxyphenyl)-3-oxopropyl]amino]-3-hydroxybutanoic acid has a molecular weight of 323.39 g/mol, XLogP of 1.86, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-butoxyphenyl)-3-oxopropyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 3516328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).