4-(3-phenylpropoxy)-2-(propan-2-ylamino)butanoic acid

C16H25NO3 — CID 63035140

IUPAC4-(3-phenylpropoxy)-2-(propan-2-ylamino)butanoic acid
SMILESCC(C)NC(CCOCCCc1ccccc1)C(=O)O
InChIInChI=1S/C16H25NO3/c1-13(2)17-15(16(18)19)10-12-20-11-6-9-14-7-4-3-5-8-14/h3-5,7-8,13,15,17H,6,9-12H2,1-2H3,(H,18,19)
InChIKeyUINQIVJWWKKVCR-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.48
Rot. Bonds10

About 4-(3-phenylpropoxy)-2-(propan-2-ylamino)butanoic acid

4-(3-phenylpropoxy)-2-(propan-2-ylamino)butanoic acid (PubChem CID 63035140) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 4-(3-phenylpropoxy)-2-(propan-2-ylamino)butanoic acid.

Molecular Properties

Compound Name4-(3-phenylpropoxy)-2-(propan-2-ylamino)butanoic acid
PubChem CID63035140
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name4-(3-phenylpropoxy)-2-(propan-2-ylamino)butanoic acid
SMILESCC(C)NC(CCOCCCc1ccccc1)C(=O)O
InChIInChI=1S/C16H25NO3/c1-13(2)17-15(16(18)19)10-12-20-11-6-9-14-7-4-3-5-8-14/h3-5,7-8,13,15,17H,6,9-12H2,1-2H3,(H,18,19)
InChIKeyUINQIVJWWKKVCR-UHFFFAOYSA-N
XLogP2.48
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(3-phenylpropoxy)-2-(propan-2-ylamino)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-butoxyethoxy)-2-(propan-2-ylamino)butanoic acid
CID 63041335
methyl 2-(ethylamino)-4-(3-phenylpropoxy)butanoate
CID 63034614
methyl 2-(cyclopropylamino)-4-(3-phenylpropoxy)butanoate
CID 63034786
(2S)-2-amino-N-[3-(2-phenylethoxy)propyl]propanamide
CID 119298276
4-phenyl-2-(propan-2-ylamino)butanamide
CID 62881281
2-[[(2S)-1-chloro-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid
CID 87484460
2-(propan-2-ylamino)-4-[2-(trifluoromethyl)phenoxy]butanoic acid
CID 63041584
(2R)-1-(3-phenylpropoxy)propan-2-amine
CID 15118942
(2R)-2-(ethylamino)-5-phenylpentanoic acid
CID 151918023
2-[[(2S)-1-chloro-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride
CID 87484459
(2S)-2-acetamido-4-phenylmethoxybutanoic acid
CID 129322933
2-methyl-4-phenylbutanoic acid
CID 66896591

Frequently Asked Questions

What is the IUPAC name of 4-(3-phenylpropoxy)-2-(propan-2-ylamino)butanoic acid?
The IUPAC name of 4-(3-phenylpropoxy)-2-(propan-2-ylamino)butanoic acid (CID 63035140) is 4-(3-phenylpropoxy)-2-(propan-2-ylamino)butanoic acid.
What is the SMILES notation for 4-(3-phenylpropoxy)-2-(propan-2-ylamino)butanoic acid?
The canonical SMILES for 4-(3-phenylpropoxy)-2-(propan-2-ylamino)butanoic acid is CC(C)NC(CCOCCCc1ccccc1)C(=O)O.
What is the InChIKey of 4-(3-phenylpropoxy)-2-(propan-2-ylamino)butanoic acid?
The InChIKey is UINQIVJWWKKVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-13(2)17-15(16(18)19)10-12-20-11-6-9-14-7-4-3-5-8-14/h3-5,7-8,13,15,17H,6,9-12H2,1-2H3,(H,18,19).
What are the key properties of 4-(3-phenylpropoxy)-2-(propan-2-ylamino)butanoic acid?
4-(3-phenylpropoxy)-2-(propan-2-ylamino)butanoic acid has a molecular weight of 279.38 g/mol, XLogP of 2.48, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenylpropoxy)-2-(propan-2-ylamino)butanoic acid is sourced from PubChem (CID 63035140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).