4-[4-[[(2S)-2-phenylpropanoyl]amino]phenoxy]butanoic acid

C19H21NO4 — CID 120688439

IUPAC4-[4-[[(2S)-2-phenylpropanoyl]amino]phenoxy]butanoic acid
SMILESC[C@H](C(=O)Nc1ccc(OCCCC(=O)O)cc1)c1ccccc1
InChIInChI=1S/C19H21NO4/c1-14(15-6-3-2-4-7-15)19(23)20-16-9-11-17(12-10-16)24-13-5-8-18(21)22/h2-4,6-7,9-12,14H,5,8,13H2,1H3,(H,20,23)(H,21,22)/t14-/m0/s1
InChIKeyWOHUYLBPFSDMTD-AWEZNQCLSA-N
MW327.38 g/mol
LogP3.67
Rot. Bonds8

About 4-[4-[[(2S)-2-phenylpropanoyl]amino]phenoxy]butanoic acid

4-[4-[[(2S)-2-phenylpropanoyl]amino]phenoxy]butanoic acid (PubChem CID 120688439) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 4-[4-[[(2S)-2-phenylpropanoyl]amino]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[[(2S)-2-phenylpropanoyl]amino]phenoxy]butanoic acid
PubChem CID120688439
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name4-[4-[[(2S)-2-phenylpropanoyl]amino]phenoxy]butanoic acid
SMILESC[C@H](C(=O)Nc1ccc(OCCCC(=O)O)cc1)c1ccccc1
InChIInChI=1S/C19H21NO4/c1-14(15-6-3-2-4-7-15)19(23)20-16-9-11-17(12-10-16)24-13-5-8-18(21)22/h2-4,6-7,9-12,14H,5,8,13H2,1H3,(H,20,23)(H,21,22)/t14-/m0/s1
InChIKeyWOHUYLBPFSDMTD-AWEZNQCLSA-N
XLogP3.67
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[4-(2-methylsulfonylethoxy)phenyl]-2-phenylpropanamide
CID 126836479
4-[4-[(2,2-dicyclopropylacetyl)amino]phenoxy]butanoic acid
CID 120530788
5-oxo-5-[4-(2-phenoxyethoxy)anilino]pentanoic acid
CID 4958221
4-phenoxy-N-(4-propan-2-ylphenyl)butanamide
CID 21367289
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate
CID 7729395
N-(4-fluorophenyl)-2-phenylpropanamide
CID 2940269
4-[4-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 22786434
5-(4-anilinophenoxy)pentanoic acid
CID 43519556
(2S)-2-(6-methoxynaphthalen-2-yl)-N-[4-(2-phenylethoxy)phenyl]propanamide
CID 54790263
5-(4-butoxyanilino)-5-oxopentanoic acid
CID 4939768
N-(4-formylphenyl)-2-phenylpropanamide
CID 87347129
(3R,4R)-3-[(4-ethoxyphenyl)carbamoyl]-4-phenylpentanoic acid
CID 761485

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2S)-2-phenylpropanoyl]amino]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[[(2S)-2-phenylpropanoyl]amino]phenoxy]butanoic acid (CID 120688439) is 4-[4-[[(2S)-2-phenylpropanoyl]amino]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[[(2S)-2-phenylpropanoyl]amino]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[[(2S)-2-phenylpropanoyl]amino]phenoxy]butanoic acid is C[C@H](C(=O)Nc1ccc(OCCCC(=O)O)cc1)c1ccccc1.
What is the InChIKey of 4-[4-[[(2S)-2-phenylpropanoyl]amino]phenoxy]butanoic acid?
The InChIKey is WOHUYLBPFSDMTD-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21NO4/c1-14(15-6-3-2-4-7-15)19(23)20-16-9-11-17(12-10-16)24-13-5-8-18(21)22/h2-4,6-7,9-12,14H,5,8,13H2,1H3,(H,20,23)(H,21,22)/t14-/m0/s1.
What are the key properties of 4-[4-[[(2S)-2-phenylpropanoyl]amino]phenoxy]butanoic acid?
4-[4-[[(2S)-2-phenylpropanoyl]amino]phenoxy]butanoic acid has a molecular weight of 327.38 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(2S)-2-phenylpropanoyl]amino]phenoxy]butanoic acid is sourced from PubChem (CID 120688439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).