2-(pentylamino)-3-phenylpropanoic acid;hydrate

C14H23NO3 — CID 175282297

IUPAC2-(pentylamino)-3-phenylpropanoic acid;hydrate
SMILESCCCCCNC(Cc1ccccc1)C(=O)O.O
InChIInChI=1S/C14H21NO2.H2O/c1-2-3-7-10-15-13(14(16)17)11-12-8-5-4-6-9-12;/h4-6,8-9,13,15H,2-3,7,10-11H2,1H3,(H,16,17);1H2
InChIKeyHUAHAGSFDDVBFZ-UHFFFAOYSA-N
MW253.34 g/mol
LogP1.64
Rot. Bonds8

About 2-(pentylamino)-3-phenylpropanoic acid;hydrate

2-(pentylamino)-3-phenylpropanoic acid;hydrate (PubChem CID 175282297) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 2-(pentylamino)-3-phenylpropanoic acid;hydrate.

Molecular Properties

Compound Name2-(pentylamino)-3-phenylpropanoic acid;hydrate
PubChem CID175282297
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name2-(pentylamino)-3-phenylpropanoic acid;hydrate
SMILESCCCCCNC(Cc1ccccc1)C(=O)O.O
InChIInChI=1S/C14H21NO2.H2O/c1-2-3-7-10-15-13(14(16)17)11-12-8-5-4-6-9-12;/h4-6,8-9,13,15H,2-3,7,10-11H2,1H3,(H,16,17);1H2
InChIKeyHUAHAGSFDDVBFZ-UHFFFAOYSA-N
XLogP1.64
TPSA80.83 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(pentylamino)-3-phenylpropanoic acid;hydrate 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

2-amino-4-methylpentanoic acid;2-(pentylamino)-3-phenylpropanoic acid
CID 174942726
(2S)-2-(hexylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 54571397
(2R)-2-(hexylcarbamoylamino)-3-phenylpropanoic acid
CID 7003826
3-phenyl-2-(undec-10-enylamino)propanoic acid
CID 90830081
(2S)-2-(2-ethylhexylamino)-3-phenylpropanoic acid
CID 68969533
(2S)-2-(ethylsulfanylmethylamino)-3-phenylpropanoic acid
CID 67703263
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
(2S)-2-acetamido-N-hexadecyl-3-phenylpropanamide
CID 101010140
(2S)-2-(dodecylcarbamoylamino)-N-[6-[[(2S)-2-(dodecylcarbamoylamino)-3-phenylpropanoyl]amino]hexyl]-3-phenylpropanamide
CID 102449042

Frequently Asked Questions

What is the IUPAC name of 2-(pentylamino)-3-phenylpropanoic acid;hydrate?
The IUPAC name of 2-(pentylamino)-3-phenylpropanoic acid;hydrate (CID 175282297) is 2-(pentylamino)-3-phenylpropanoic acid;hydrate.
What is the SMILES notation for 2-(pentylamino)-3-phenylpropanoic acid;hydrate?
The canonical SMILES for 2-(pentylamino)-3-phenylpropanoic acid;hydrate is CCCCCNC(Cc1ccccc1)C(=O)O.O.
What is the InChIKey of 2-(pentylamino)-3-phenylpropanoic acid;hydrate?
The InChIKey is HUAHAGSFDDVBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2.H2O/c1-2-3-7-10-15-13(14(16)17)11-12-8-5-4-6-9-12;/h4-6,8-9,13,15H,2-3,7,10-11H2,1H3,(H,16,17);1H2.
What are the key properties of 2-(pentylamino)-3-phenylpropanoic acid;hydrate?
2-(pentylamino)-3-phenylpropanoic acid;hydrate has a molecular weight of 253.34 g/mol, XLogP of 1.64, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pentylamino)-3-phenylpropanoic acid;hydrate is sourced from PubChem (CID 175282297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).