3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid

C21H29F3N2O5 — CID 66728559

IUPAC3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid
SMILESCCC(C)C(NC(=O)OC(C)(C)C)C(=O)NC(CC(=O)O)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C21H29F3N2O5/c1-6-11(2)18(26-20(30)31-21(3,4)5)19(29)25-13(9-17(27)28)7-12-8-15(23)16(24)10-14(12)22/h8,10-11,13,18H,6-7,9H2,1-5H3,(H,25,29)(H,26,30)(H,27,28)
InChIKeyDBJCWVLOYCVHSA-UHFFFAOYSA-N
MW446.47 g/mol
LogP3.55
Rot. Bonds9

About 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid

3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid (PubChem CID 66728559) has the molecular formula C21H29F3N2O5 and a molecular weight of 446.47 g/mol. Its IUPAC name is 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid.

Molecular Properties

Compound Name3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid
PubChem CID66728559
Molecular FormulaC21H29F3N2O5
Molecular Weight446.47 g/mol
Exact Mass446.20
IUPAC Name3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid
SMILESCCC(C)C(NC(=O)OC(C)(C)C)C(=O)NC(CC(=O)O)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C21H29F3N2O5/c1-6-11(2)18(26-20(30)31-21(3,4)5)19(29)25-13(9-17(27)28)7-12-8-15(23)16(24)10-14(12)22/h8,10-11,13,18H,6-7,9H2,1-5H3,(H,25,29)(H,26,30)(H,27,28)
InChIKeyDBJCWVLOYCVHSA-UHFFFAOYSA-N
XLogP3.55
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid
CID 155892713
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate
CID 66660640
tert-butyl N-[(2R)-4-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]ethylamino]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 163202893
3-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid
CID 14446127
tert-butyl N-(1-hydrazinyl-3-methyl-1-oxopentan-2-yl)carbamate
CID 50945788
ethane;3-(methylamino)-4-(2,4,5-trifluorophenyl)butanoic acid
CID 153347348
tert-butyl N-[4-amino-3-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 123947622
2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 14256958
tert-butyl N-[(2R)-4-hydroxy-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;tert-butyl N-[(2R)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 161466066
tert-butyl N-[(2S,3S)-1-[4-fluoro-2-(hydroxymethyl)anilino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 163293047
tert-butyl N-[(2R)-4-[(2R)-2-ethyl-3-oxopiperazin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;(3R)-3-ethylpiperazin-2-one;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid
CID 91013533
tert-butyl N-[(2S,3S)-3-methyl-1-oxo-1-phenylpentan-2-yl]carbamate
CID 11098288

Frequently Asked Questions

What is the IUPAC name of 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid?
The IUPAC name of 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid (CID 66728559) is 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid.
What is the SMILES notation for 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid?
The canonical SMILES for 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid is CCC(C)C(NC(=O)OC(C)(C)C)C(=O)NC(CC(=O)O)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid?
The InChIKey is DBJCWVLOYCVHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N2O5/c1-6-11(2)18(26-20(30)31-21(3,4)5)19(29)25-13(9-17(27)28)7-12-8-15(23)16(24)10-14(12)22/h8,10-11,13,18H,6-7,9H2,1-5H3,(H,25,29)(H,26,30)(H,27,28).
What are the key properties of 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid?
3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid has a molecular weight of 446.47 g/mol, XLogP of 3.55, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid is sourced from PubChem (CID 66728559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).