(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butanoic acid

C20H31F3N4O7 — CID 10696587

IUPAC(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butanoic acid
SMILESCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NC(C)C(=O)C(F)(F)F)C(C)C)C(C)C
InChIInChI=1S/C20H31F3N4O7/c1-8(2)14(25-11(6)28)19(34)27-15(9(3)4)18(33)26-12(7-13(29)30)17(32)24-10(5)16(31)20(21,22)23/h8-10,12,14-15H,7H2,1-6H3,(H,24,32)(H,25,28)(H,26,33)(H,27,34)(H,29,30)/t10?,12-,14-,15-/m0/s1
InChIKeyJFTVTBKITANFBS-ZRZIZSTPSA-N
MW496.48 g/mol
LogP-0.12
Rot. Bonds12

About (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butanoic acid

(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butanoic acid (PubChem CID 10696587) has the molecular formula C20H31F3N4O7 and a molecular weight of 496.48 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butanoic acid
PubChem CID10696587
Molecular FormulaC20H31F3N4O7
Molecular Weight496.48 g/mol
Exact Mass496.21
IUPAC Name(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butanoic acid
SMILESCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NC(C)C(=O)C(F)(F)F)C(C)C)C(C)C
InChIInChI=1S/C20H31F3N4O7/c1-8(2)14(25-11(6)28)19(34)27-15(9(3)4)18(33)26-12(7-13(29)30)17(32)24-10(5)16(31)20(21,22)23/h8-10,12,14-15H,7H2,1-6H3,(H,24,32)(H,25,28)(H,26,33)(H,27,34)(H,29,30)/t10?,12-,14-,15-/m0/s1
InChIKeyJFTVTBKITANFBS-ZRZIZSTPSA-N
XLogP-0.12
TPSA170.77 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.48
LogP ≤ 5-0.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[(S)-2-(3-Carboxy-propionylamino)-3-methyl-butyrylamino]-5-fluoro-4-oxo-pentanoic acid
CID 44395398
3-((S)-2-Acetylamino-3-methyl-butyrylamino)-5-fluoro-4-oxo-pentanoic acid
CID 44395469
5-Fluoro-3-((S)-3-methyl-2-propionylamino-butyrylamino)-4-oxo-pentanoic acid
CID 44395477
Ac-Asp-Asp-Val-Asp-al
CID 44421354
Aspartylvaline
CID 4991131
Asp-Val
CID 7009616
(S)-3-((S)-2-Acetylamino-3-methyl-butanoylamino)-N-[(S)-2-dimethylcarbamoyl-1-(3,3,3-trifluoro-1-methyl-2-oxo-propylcarbamoyl)-ethyl]-2,2-dimethyl-succinamic acid
CID 10554998
Asp-Val-Ala
CID 57339430
Acetylaspartyl-valyl-aspartyl-alanine
CID 146768
Asp-Glu-Val-Asp-fluoromethyl ketone
CID 10300169
N-acetyl-Asp-Glu-Val-Asp-fluoromethylketone
CID 11421271
l-Alanyl-l-aspartyl-l-valine
CID 91974550

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butanoic acid (CID 10696587) is (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butanoic acid is CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NC(C)C(=O)C(F)(F)F)C(C)C)C(C)C.
What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butanoic acid?
The InChIKey is JFTVTBKITANFBS-ZRZIZSTPSA-N. The full InChI is InChI=1S/C20H31F3N4O7/c1-8(2)14(25-11(6)28)19(34)27-15(9(3)4)18(33)26-12(7-13(29)30)17(32)24-10(5)16(31)20(21,22)23/h8-10,12,14-15H,7H2,1-6H3,(H,24,32)(H,25,28)(H,26,33)(H,27,34)(H,29,30)/t10?,12-,14-,15-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butanoic acid?
(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butanoic acid has a molecular weight of 496.48 g/mol, XLogP of -0.12, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butanoic acid is sourced from PubChem (CID 10696587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).