(2S)-3-methyl-2-[[(2R)-3,3,3-trifluoro-2-[[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]propanoyl]amino]butanoic acid

C18H31F3N2O5 — CID 101260190

IUPAC(2S)-3-methyl-2-[[(2R)-3,3,3-trifluoro-2-[[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]propanoyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H](CN[C@H](C(=O)OC(C)(C)C)C(C)C)C(F)(F)F)C(=O)O
InChIInChI=1S/C18H31F3N2O5/c1-9(2)12(15(25)26)23-14(24)11(18(19,20)21)8-22-13(10(3)4)16(27)28-17(5,6)7/h9-13,22H,8H2,1-7H3,(H,23,24)(H,25,26)/t11-,12+,13+/m1/s1
InChIKeyPNEGQDIKKNIPRJ-AGIUHOORSA-N
MW412.45 g/mol
LogP2.35
Rot. Bonds9

About (2S)-3-methyl-2-[[(2R)-3,3,3-trifluoro-2-[[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]propanoyl]amino]butanoic acid

(2S)-3-methyl-2-[[(2R)-3,3,3-trifluoro-2-[[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]propanoyl]amino]butanoic acid (PubChem CID 101260190) has the molecular formula C18H31F3N2O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[(2R)-3,3,3-trifluoro-2-[[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]propanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[(2R)-3,3,3-trifluoro-2-[[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]propanoyl]amino]butanoic acid
PubChem CID101260190
Molecular FormulaC18H31F3N2O5
Molecular Weight412.45 g/mol
Exact Mass412.22
IUPAC Name(2S)-3-methyl-2-[[(2R)-3,3,3-trifluoro-2-[[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]propanoyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H](CN[C@H](C(=O)OC(C)(C)C)C(C)C)C(F)(F)F)C(=O)O
InChIInChI=1S/C18H31F3N2O5/c1-9(2)12(15(25)26)23-14(24)11(18(19,20)21)8-22-13(10(3)4)16(27)28-17(5,6)7/h9-13,22H,8H2,1-7H3,(H,23,24)(H,25,26)/t11-,12+,13+/m1/s1
InChIKeyPNEGQDIKKNIPRJ-AGIUHOORSA-N
XLogP2.35
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-3-methyl-2-[[(2R)-3,3,3-trifluoro-2-[[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]propanoyl]amino]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]propyl]amino]butanoate
CID 101449724
(2S)-3-methyl-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoylamino]butanoic acid
CID 46900799
tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(4-methoxyphenyl)carbamoylamino]methyl]propanoyl]amino]butanoate
CID 42611719
tert-butyl 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate
CID 12944652
tert-butyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate;hydrochloride
CID 131713272
3-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid
CID 14446127
(2S)-2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoic acid
CID 175962941
tert-butyl (2S)-2-[[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoate
CID 45380246
(2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid
CID 14446073
tert-butyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate
CID 58786092
tert-butyl (2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methylbutanoate
CID 146161325
2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]but-2-enoic acid
CID 173252164

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[(2R)-3,3,3-trifluoro-2-[[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]propanoyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[(2R)-3,3,3-trifluoro-2-[[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]propanoyl]amino]butanoic acid (CID 101260190) is (2S)-3-methyl-2-[[(2R)-3,3,3-trifluoro-2-[[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]propanoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[(2R)-3,3,3-trifluoro-2-[[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]propanoyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[(2R)-3,3,3-trifluoro-2-[[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]propanoyl]amino]butanoic acid is CC(C)[C@H](NC(=O)[C@@H](CN[C@H](C(=O)OC(C)(C)C)C(C)C)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[(2R)-3,3,3-trifluoro-2-[[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]propanoyl]amino]butanoic acid?
The InChIKey is PNEGQDIKKNIPRJ-AGIUHOORSA-N. The full InChI is InChI=1S/C18H31F3N2O5/c1-9(2)12(15(25)26)23-14(24)11(18(19,20)21)8-22-13(10(3)4)16(27)28-17(5,6)7/h9-13,22H,8H2,1-7H3,(H,23,24)(H,25,26)/t11-,12+,13+/m1/s1.
What are the key properties of (2S)-3-methyl-2-[[(2R)-3,3,3-trifluoro-2-[[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]propanoyl]amino]butanoic acid?
(2S)-3-methyl-2-[[(2R)-3,3,3-trifluoro-2-[[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]propanoyl]amino]butanoic acid has a molecular weight of 412.45 g/mol, XLogP of 2.35, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[(2R)-3,3,3-trifluoro-2-[[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]propanoyl]amino]butanoic acid is sourced from PubChem (CID 101260190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).