3,3,3-trifluoropropyl (2R)-2-[[(4R)-4-amino-5-hydroxy-5-(3,3,3-trifluoropropoxy)pentanoyl]amino]-3-(1H-indol-3-yl)propanoate

C22H27F6N3O5 — CID 88991938

IUPAC3,3,3-trifluoropropyl (2R)-2-[[(4R)-4-amino-5-hydroxy-5-(3,3,3-trifluoropropoxy)pentanoyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESN[C@H](CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCCC(F)(F)F)C(O)OCCC(F)(F)F
InChIInChI=1S/C22H27F6N3O5/c23-21(24,25)7-9-35-19(33)15(29)5-6-18(32)31-17(20(34)36-10-8-22(26,27)28)11-13-12-30-16-4-2-1-3-14(13)16/h1-4,12,15,17,19,30,33H,5-11,29H2,(H,31,32)/t15-,17-,19?/m1/s1
InChIKeyDOWNMIOTZWNDNK-BCYRDIKASA-N
MW527.46 g/mol
LogP3.09
Rot. Bonds13

About 3,3,3-trifluoropropyl (2R)-2-[[(4R)-4-amino-5-hydroxy-5-(3,3,3-trifluoropropoxy)pentanoyl]amino]-3-(1H-indol-3-yl)propanoate

3,3,3-trifluoropropyl (2R)-2-[[(4R)-4-amino-5-hydroxy-5-(3,3,3-trifluoropropoxy)pentanoyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 88991938) has the molecular formula C22H27F6N3O5 and a molecular weight of 527.46 g/mol. Its IUPAC name is 3,3,3-trifluoropropyl (2R)-2-[[(4R)-4-amino-5-hydroxy-5-(3,3,3-trifluoropropoxy)pentanoyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name3,3,3-trifluoropropyl (2R)-2-[[(4R)-4-amino-5-hydroxy-5-(3,3,3-trifluoropropoxy)pentanoyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID88991938
Molecular FormulaC22H27F6N3O5
Molecular Weight527.46 g/mol
Exact Mass527.19
IUPAC Name3,3,3-trifluoropropyl (2R)-2-[[(4R)-4-amino-5-hydroxy-5-(3,3,3-trifluoropropoxy)pentanoyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESN[C@H](CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCCC(F)(F)F)C(O)OCCC(F)(F)F
InChIInChI=1S/C22H27F6N3O5/c23-21(24,25)7-9-35-19(33)15(29)5-6-18(32)31-17(20(34)36-10-8-22(26,27)28)11-13-12-30-16-4-2-1-3-14(13)16/h1-4,12,15,17,19,30,33H,5-11,29H2,(H,31,32)/t15-,17-,19?/m1/s1
InChIKeyDOWNMIOTZWNDNK-BCYRDIKASA-N
XLogP3.09
TPSA126.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.46
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-methylbutyl] (2R)-2-amino-5-[[(2S)-3-(1H-indol-3-yl)-1-(3-methylbutoxy)-1-oxopropan-2-yl]amino]-5-oxopentanoate;hydrochloride
CID 140663136
propan-2-yl (2S)-3-(1H-indol-3-yl)-2-(4-methylpentanoylamino)propanoate
CID 139679268
(2S)-2-amino-5-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 3038501
lithium (2R)-2-amino-5-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 25010567
methyl 3-(1H-indol-3-yl)-2-(3-phenoxypropanoylamino)propanoate
CID 78779971
N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylpentanamide
CID 129132728
(2S)-2-[[(4S)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 66755691
3-(1H-indol-3-yl)-2-(3,3,3-trifluoropropanoylamino)propanoic acid
CID 16771664
disodium bis((2S)-2-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoate)
CID 153409049
(2R)-2-azaniumyl-5-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoate
CID 6992139
methyl (2R)-3-(1H-indol-3-yl)-2-[3-(4-propan-2-ylphenyl)propanoylamino]propanoate
CID 55940416
2-[[(4R)-4-amino-5-(3-methylbutan-2-yloxy)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 66550536

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoropropyl (2R)-2-[[(4R)-4-amino-5-hydroxy-5-(3,3,3-trifluoropropoxy)pentanoyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of 3,3,3-trifluoropropyl (2R)-2-[[(4R)-4-amino-5-hydroxy-5-(3,3,3-trifluoropropoxy)pentanoyl]amino]-3-(1H-indol-3-yl)propanoate (CID 88991938) is 3,3,3-trifluoropropyl (2R)-2-[[(4R)-4-amino-5-hydroxy-5-(3,3,3-trifluoropropoxy)pentanoyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for 3,3,3-trifluoropropyl (2R)-2-[[(4R)-4-amino-5-hydroxy-5-(3,3,3-trifluoropropoxy)pentanoyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for 3,3,3-trifluoropropyl (2R)-2-[[(4R)-4-amino-5-hydroxy-5-(3,3,3-trifluoropropoxy)pentanoyl]amino]-3-(1H-indol-3-yl)propanoate is N[C@H](CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCCC(F)(F)F)C(O)OCCC(F)(F)F.
What is the InChIKey of 3,3,3-trifluoropropyl (2R)-2-[[(4R)-4-amino-5-hydroxy-5-(3,3,3-trifluoropropoxy)pentanoyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is DOWNMIOTZWNDNK-BCYRDIKASA-N. The full InChI is InChI=1S/C22H27F6N3O5/c23-21(24,25)7-9-35-19(33)15(29)5-6-18(32)31-17(20(34)36-10-8-22(26,27)28)11-13-12-30-16-4-2-1-3-14(13)16/h1-4,12,15,17,19,30,33H,5-11,29H2,(H,31,32)/t15-,17-,19?/m1/s1.
What are the key properties of 3,3,3-trifluoropropyl (2R)-2-[[(4R)-4-amino-5-hydroxy-5-(3,3,3-trifluoropropoxy)pentanoyl]amino]-3-(1H-indol-3-yl)propanoate?
3,3,3-trifluoropropyl (2R)-2-[[(4R)-4-amino-5-hydroxy-5-(3,3,3-trifluoropropoxy)pentanoyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 527.46 g/mol, XLogP of 3.09, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoropropyl (2R)-2-[[(4R)-4-amino-5-hydroxy-5-(3,3,3-trifluoropropoxy)pentanoyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 88991938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).