2-[[(2S)-2-aminohexanoyl]amino]-5-(4-fluorophenyl)pentanoic acid

C17H25FN2O3 — CID 155171140

IUPAC2-[[(2S)-2-aminohexanoyl]amino]-5-(4-fluorophenyl)pentanoic acid
SMILESCCCC[C@H](N)C(=O)NC(CCCc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C17H25FN2O3/c1-2-3-6-14(19)16(21)20-15(17(22)23)7-4-5-12-8-10-13(18)11-9-12/h8-11,14-15H,2-7,19H2,1H3,(H,20,21)(H,22,23)/t14-,15?/m0/s1
InChIKeyUVWREIKTWLILEF-MLCCFXAWSA-N
MW324.40 g/mol
LogP2.24
Rot. Bonds10

About 2-[[(2S)-2-aminohexanoyl]amino]-5-(4-fluorophenyl)pentanoic acid

2-[[(2S)-2-aminohexanoyl]amino]-5-(4-fluorophenyl)pentanoic acid (PubChem CID 155171140) has the molecular formula C17H25FN2O3 and a molecular weight of 324.40 g/mol. Its IUPAC name is 2-[[(2S)-2-aminohexanoyl]amino]-5-(4-fluorophenyl)pentanoic acid.

Molecular Properties

Compound Name2-[[(2S)-2-aminohexanoyl]amino]-5-(4-fluorophenyl)pentanoic acid
PubChem CID155171140
Molecular FormulaC17H25FN2O3
Molecular Weight324.40 g/mol
Exact Mass324.18
IUPAC Name2-[[(2S)-2-aminohexanoyl]amino]-5-(4-fluorophenyl)pentanoic acid
SMILESCCCC[C@H](N)C(=O)NC(CCCc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C17H25FN2O3/c1-2-3-6-14(19)16(21)20-15(17(22)23)7-4-5-12-8-10-13(18)11-9-12/h8-11,14-15H,2-7,19H2,1H3,(H,20,21)(H,22,23)/t14-,15?/m0/s1
InChIKeyUVWREIKTWLILEF-MLCCFXAWSA-N
XLogP2.24
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(2S)-2-aminoheptanoyl]amino]heptanoic acid
CID 121291203
2-[[(2R)-2-aminopentanoyl]amino]hexanoic acid
CID 103869500
2-amino-5-(4-fluorophenyl)pentanoic acid
CID 83639572
2-[[(2S)-2-aminohexanoyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 135362291
(2R)-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]pentanoic acid
CID 107565009
2-[[(2S)-2-aminohexanoyl]amino]pentanedioic acid
CID 107144810
6-amino-2-[[(2S)-2-aminoheptanoyl]amino]hexanoic acid
CID 126760734
2-[[(2S)-2-aminopropanoyl]amino]-5-(3,4-difluorophenyl)pentanoic acid
CID 155171207
(2R)-2-[3-(4-fluorophenyl)propanoylamino]pentanoic acid
CID 93252359
(2S)-2-[[(2S)-2-[[(2S)-2-aminohexanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 175745494
(2S)-6-amino-2-[[4-amino-2-(2-aminohexanoylamino)butanoyl]amino]hexanoic acid
CID 24983240
2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]hexanoic acid
CID 110496366

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-aminohexanoyl]amino]-5-(4-fluorophenyl)pentanoic acid?
The IUPAC name of 2-[[(2S)-2-aminohexanoyl]amino]-5-(4-fluorophenyl)pentanoic acid (CID 155171140) is 2-[[(2S)-2-aminohexanoyl]amino]-5-(4-fluorophenyl)pentanoic acid.
What is the SMILES notation for 2-[[(2S)-2-aminohexanoyl]amino]-5-(4-fluorophenyl)pentanoic acid?
The canonical SMILES for 2-[[(2S)-2-aminohexanoyl]amino]-5-(4-fluorophenyl)pentanoic acid is CCCC[C@H](N)C(=O)NC(CCCc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-[[(2S)-2-aminohexanoyl]amino]-5-(4-fluorophenyl)pentanoic acid?
The InChIKey is UVWREIKTWLILEF-MLCCFXAWSA-N. The full InChI is InChI=1S/C17H25FN2O3/c1-2-3-6-14(19)16(21)20-15(17(22)23)7-4-5-12-8-10-13(18)11-9-12/h8-11,14-15H,2-7,19H2,1H3,(H,20,21)(H,22,23)/t14-,15?/m0/s1.
What are the key properties of 2-[[(2S)-2-aminohexanoyl]amino]-5-(4-fluorophenyl)pentanoic acid?
2-[[(2S)-2-aminohexanoyl]amino]-5-(4-fluorophenyl)pentanoic acid has a molecular weight of 324.40 g/mol, XLogP of 2.24, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-aminohexanoyl]amino]-5-(4-fluorophenyl)pentanoic acid is sourced from PubChem (CID 155171140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).