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

C17H25FN2O3 — CID 155171198

IUPAC2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(2-fluorophenyl)pentanoic acid
SMILESCC(C)C[C@H](N)C(=O)NC(CCCc1ccccc1F)C(=O)O
InChIInChI=1S/C17H25FN2O3/c1-11(2)10-14(19)16(21)20-15(17(22)23)9-5-7-12-6-3-4-8-13(12)18/h3-4,6,8,11,14-15H,5,7,9-10,19H2,1-2H3,(H,20,21)(H,22,23)/t14-,15?/m0/s1
InChIKeyFNLNROXYANKBDQ-MLCCFXAWSA-N
MW324.40 g/mol
LogP2.09
Rot. Bonds9

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

2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(2-fluorophenyl)pentanoic acid (PubChem CID 155171198) has the molecular formula C17H25FN2O3 and a molecular weight of 324.40 g/mol. Its IUPAC name is 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(2-fluorophenyl)pentanoic acid.

Molecular Properties

Compound Name2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(2-fluorophenyl)pentanoic acid
PubChem CID155171198
Molecular FormulaC17H25FN2O3
Molecular Weight324.40 g/mol
Exact Mass324.18
IUPAC Name2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(2-fluorophenyl)pentanoic acid
SMILESCC(C)C[C@H](N)C(=O)NC(CCCc1ccccc1F)C(=O)O
InChIInChI=1S/C17H25FN2O3/c1-11(2)10-14(19)16(21)20-15(17(22)23)9-5-7-12-6-3-4-8-13(12)18/h3-4,6,8,11,14-15H,5,7,9-10,19H2,1-2H3,(H,20,21)(H,22,23)/t14-,15?/m0/s1
InChIKeyFNLNROXYANKBDQ-MLCCFXAWSA-N
XLogP2.09
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-phenylbutanoic acid
CID 104983349
2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 18222179
2-[2-(2-fluorophenyl)ethylcarbamoylamino]-4-methylpentanoic acid
CID 4222728
6-amino-2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-phenylpropanoyl]amino]hexanoic acid
CID 22702721
2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoic acid;urea
CID 174908772
6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 22704704
2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-hydroxybutanoic acid
CID 104903232
6-amino-2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]hexanoic acid
CID 22706427
6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 18300545
(2S)-2-amino-N-[(1R)-1-(2-fluorophenyl)ethyl]-4-methylpentanamide
CID 81377311
(2R)-2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylpentanoic acid
CID 30115441
(2S)-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid;(2R)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 139248299

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(2-fluorophenyl)pentanoic acid?
The IUPAC name of 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(2-fluorophenyl)pentanoic acid (CID 155171198) is 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(2-fluorophenyl)pentanoic acid.
What is the SMILES notation for 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(2-fluorophenyl)pentanoic acid?
The canonical SMILES for 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(2-fluorophenyl)pentanoic acid is CC(C)C[C@H](N)C(=O)NC(CCCc1ccccc1F)C(=O)O.
What is the InChIKey of 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(2-fluorophenyl)pentanoic acid?
The InChIKey is FNLNROXYANKBDQ-MLCCFXAWSA-N. The full InChI is InChI=1S/C17H25FN2O3/c1-11(2)10-14(19)16(21)20-15(17(22)23)9-5-7-12-6-3-4-8-13(12)18/h3-4,6,8,11,14-15H,5,7,9-10,19H2,1-2H3,(H,20,21)(H,22,23)/t14-,15?/m0/s1.
What are the key properties of 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(2-fluorophenyl)pentanoic acid?
2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(2-fluorophenyl)pentanoic acid has a molecular weight of 324.40 g/mol, XLogP of 2.09, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(2-fluorophenyl)pentanoic acid is sourced from PubChem (CID 155171198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).