(3S)-4-methoxy-3-[[(2S)-2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid

C15H22F3N3O7 — CID 126720667

IUPAC(3S)-4-methoxy-3-[[(2S)-2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
SMILESCOC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C15H22F3N3O7/c1-6(2)10(21-14(27)15(16,17)18)12(25)19-7(3)11(24)20-8(5-9(22)23)13(26)28-4/h6-8,10H,5H2,1-4H3,(H,19,25)(H,20,24)(H,21,27)(H,22,23)/t7-,8-,10-/m0/s1
InChIKeyZQAKJNMPPGWWJG-NRPADANISA-N
MW413.35 g/mol
LogP-0.67
Rot. Bonds9

About (3S)-4-methoxy-3-[[(2S)-2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid

(3S)-4-methoxy-3-[[(2S)-2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid (PubChem CID 126720667) has the molecular formula C15H22F3N3O7 and a molecular weight of 413.35 g/mol. Its IUPAC name is (3S)-4-methoxy-3-[[(2S)-2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-methoxy-3-[[(2S)-2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
PubChem CID126720667
Molecular FormulaC15H22F3N3O7
Molecular Weight413.35 g/mol
Exact Mass413.14
IUPAC Name(3S)-4-methoxy-3-[[(2S)-2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
SMILESCOC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C15H22F3N3O7/c1-6(2)10(21-14(27)15(16,17)18)12(25)19-7(3)11(24)20-8(5-9(22)23)13(26)28-4/h6-8,10H,5H2,1-4H3,(H,19,25)(H,20,24)(H,21,27)(H,22,23)/t7-,8-,10-/m0/s1
InChIKeyZQAKJNMPPGWWJG-NRPADANISA-N
XLogP-0.67
TPSA150.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.35
LogP ≤ 5-0.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3S)-4-methoxy-3-[[(2S)-2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

Ile-Asp
CID 14304554
Val-Asp
CID 7009608
Leu-Asp
CID 3328705
(S)-2-[(S)-2-((S)-2-Acetylamino-3-methyl-butyrylamino)-propionylamino]-succinic acid
CID 44301469
L-Isoleucyl-L-aspartic acid
CID 44298592
L-Aspartic acid, L-leucyl-
CID 7019087
Diisopentyl 2-[(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]succinate
CID 551367
Aspartylvaline
CID 4991131
Asp-Val
CID 7009616
(3S)-3-amino-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 12968427
(3S)-3-amino-4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 44383823
(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 44384024

Frequently Asked Questions

What is the IUPAC name of (3S)-4-methoxy-3-[[(2S)-2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-methoxy-3-[[(2S)-2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid (CID 126720667) is (3S)-4-methoxy-3-[[(2S)-2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-methoxy-3-[[(2S)-2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-methoxy-3-[[(2S)-2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid is COC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)C.
What is the InChIKey of (3S)-4-methoxy-3-[[(2S)-2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?
The InChIKey is ZQAKJNMPPGWWJG-NRPADANISA-N. The full InChI is InChI=1S/C15H22F3N3O7/c1-6(2)10(21-14(27)15(16,17)18)12(25)19-7(3)11(24)20-8(5-9(22)23)13(26)28-4/h6-8,10H,5H2,1-4H3,(H,19,25)(H,20,24)(H,21,27)(H,22,23)/t7-,8-,10-/m0/s1.
What are the key properties of (3S)-4-methoxy-3-[[(2S)-2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?
(3S)-4-methoxy-3-[[(2S)-2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 413.35 g/mol, XLogP of -0.67, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-methoxy-3-[[(2S)-2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 126720667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).