5-phenyl-4-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]carbamoylamino]pentanoic acid

C17H23F3N2O3 — CID 122028015

IUPAC5-phenyl-4-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]carbamoylamino]pentanoic acid
SMILESCC(C)[C@H](NC(=O)NC(CCC(=O)O)Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C17H23F3N2O3/c1-11(2)15(17(18,19)20)22-16(25)21-13(8-9-14(23)24)10-12-6-4-3-5-7-12/h3-7,11,13,15H,8-10H2,1-2H3,(H,23,24)(H2,21,22,25)/t13?,15-/m0/s1
InChIKeyWKOWWFKRFCFZCI-WUJWULDRSA-N
MW360.38 g/mol
LogP3.35
Rot. Bonds8

About 5-phenyl-4-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]carbamoylamino]pentanoic acid

5-phenyl-4-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]carbamoylamino]pentanoic acid (PubChem CID 122028015) has the molecular formula C17H23F3N2O3 and a molecular weight of 360.38 g/mol. Its IUPAC name is 5-phenyl-4-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name5-phenyl-4-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]carbamoylamino]pentanoic acid
PubChem CID122028015
Molecular FormulaC17H23F3N2O3
Molecular Weight360.38 g/mol
Exact Mass360.17
IUPAC Name5-phenyl-4-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]carbamoylamino]pentanoic acid
SMILESCC(C)[C@H](NC(=O)NC(CCC(=O)O)Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C17H23F3N2O3/c1-11(2)15(17(18,19)20)22-16(25)21-13(8-9-14(23)24)10-12-6-4-3-5-7-12/h3-7,11,13,15H,8-10H2,1-2H3,(H,23,24)(H2,21,22,25)/t13?,15-/m0/s1
InChIKeyWKOWWFKRFCFZCI-WUJWULDRSA-N
XLogP3.35
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

5-phenyl-4-(1,1,1-trifluoropentan-3-ylcarbamoylamino)pentanoic acid
CID 122009996
4-(1,3-dihydroxypropan-2-ylcarbamoylamino)-5-phenylpentanoic acid
CID 122028316
4-(2-hydroxypentan-3-ylcarbamoylamino)-5-phenylpentanoic acid
CID 122027461
4-(3-fluorobutylcarbamoylamino)-5-phenylpentanoic acid
CID 122015478
4-[(3-hydroxy-2,2,4-trimethylpentyl)carbamoylamino]-5-phenylpentanoic acid
CID 122028274
4-[[(1S)-1-(3-hydroxyphenyl)ethyl]carbamoylamino]-5-phenylpentanoic acid
CID 122011972
5-phenyl-4-(propanoylamino)pentanoic acid
CID 120547072
3-[3-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]carbamoylamino]phenyl]propanoic acid
CID 122091143
5-phenyl-4-(prop-2-ynylcarbamoylamino)pentanoic acid
CID 122027336
4-[(1-methylcyclobutyl)carbamoylamino]-5-phenylpentanoic acid
CID 122028258
4-[(2-methoxy-3,3-dimethylbutyl)carbamoylamino]-5-phenylpentanoic acid
CID 122028284
(4R)-5-phenyl-4-(propan-2-ylamino)pentanoic acid
CID 155468055

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-4-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]carbamoylamino]pentanoic acid?
The IUPAC name of 5-phenyl-4-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]carbamoylamino]pentanoic acid (CID 122028015) is 5-phenyl-4-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]carbamoylamino]pentanoic acid.
What is the SMILES notation for 5-phenyl-4-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]carbamoylamino]pentanoic acid?
The canonical SMILES for 5-phenyl-4-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]carbamoylamino]pentanoic acid is CC(C)[C@H](NC(=O)NC(CCC(=O)O)Cc1ccccc1)C(F)(F)F.
What is the InChIKey of 5-phenyl-4-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]carbamoylamino]pentanoic acid?
The InChIKey is WKOWWFKRFCFZCI-WUJWULDRSA-N. The full InChI is InChI=1S/C17H23F3N2O3/c1-11(2)15(17(18,19)20)22-16(25)21-13(8-9-14(23)24)10-12-6-4-3-5-7-12/h3-7,11,13,15H,8-10H2,1-2H3,(H,23,24)(H2,21,22,25)/t13?,15-/m0/s1.
What are the key properties of 5-phenyl-4-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]carbamoylamino]pentanoic acid?
5-phenyl-4-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]carbamoylamino]pentanoic acid has a molecular weight of 360.38 g/mol, XLogP of 3.35, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-4-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]carbamoylamino]pentanoic acid is sourced from PubChem (CID 122028015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).