(2S)-3-methyl-2-[[(2S)-3-methyl-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxobutan-2-yl]carbamoylamino]butanoic acid

C19H35N3O6S — CID 56851329

IUPAC(2S)-3-methyl-2-[[(2S)-3-methyl-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxobutan-2-yl]carbamoylamino]butanoic acid
SMILESCC(C)C[C@@H](/C=C/S(C)(=O)=O)NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)C(C)C
InChIInChI=1S/C19H35N3O6S/c1-11(2)10-14(8-9-29(7,27)28)20-17(23)15(12(3)4)21-19(26)22-16(13(5)6)18(24)25/h8-9,11-16H,10H2,1-7H3,(H,20,23)(H,24,25)(H2,21,22,26)/b9-8+/t14-,15+,16+/m1/s1
InChIKeyGHJXIVDUJLXTLE-REHUNXQESA-N
MW433.57 g/mol
LogP1.51
Rot. Bonds11

About (2S)-3-methyl-2-[[(2S)-3-methyl-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxobutan-2-yl]carbamoylamino]butanoic acid

(2S)-3-methyl-2-[[(2S)-3-methyl-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxobutan-2-yl]carbamoylamino]butanoic acid (PubChem CID 56851329) has the molecular formula C19H35N3O6S and a molecular weight of 433.57 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[(2S)-3-methyl-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxobutan-2-yl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[(2S)-3-methyl-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxobutan-2-yl]carbamoylamino]butanoic acid
PubChem CID56851329
Molecular FormulaC19H35N3O6S
Molecular Weight433.57 g/mol
Exact Mass433.22
IUPAC Name(2S)-3-methyl-2-[[(2S)-3-methyl-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxobutan-2-yl]carbamoylamino]butanoic acid
SMILESCC(C)C[C@@H](/C=C/S(C)(=O)=O)NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)C(C)C
InChIInChI=1S/C19H35N3O6S/c1-11(2)10-14(8-9-29(7,27)28)20-17(23)15(12(3)4)21-19(26)22-16(13(5)6)18(24)25/h8-9,11-16H,10H2,1-7H3,(H,20,23)(H,24,25)(H2,21,22,26)/b9-8+/t14-,15+,16+/m1/s1
InChIKeyGHJXIVDUJLXTLE-REHUNXQESA-N
XLogP1.51
TPSA141.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-3-methyl-2-[[(2S)-3-methyl-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxobutan-2-yl]carbamoylamino]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]propanamide
CID 157320567
3-methyl-2-(4-methylpentan-2-ylcarbamoylamino)butanoic acid
CID 61198782
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18302149
(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 54018653
(2S)-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-3-methylbutanoic acid
CID 54959008
(2S)-2-[[(2S)-2-(acetyl(15N)amino)-3-(113C)methyl(1,2,3,4-13C4)butanoyl]amino]-4-(113C)methyl(1,2,3,4,5-13C5)pentanoic acid
CID 117064517
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18236933
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-methylbutanoic acid
CID 18301950
benzyl N-[4-methyl-1-[[4-methyl-1-[[(E)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 10210470
(2S)-3-methyl-2-(2-methylsulfonylpropanoylamino)butanoic acid
CID 103804185
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 10234629
3-methyl-2-[[4-methyl-2-(methylamino)pentanoyl]amino]butanoic acid
CID 118551241

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[(2S)-3-methyl-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxobutan-2-yl]carbamoylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[(2S)-3-methyl-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxobutan-2-yl]carbamoylamino]butanoic acid (CID 56851329) is (2S)-3-methyl-2-[[(2S)-3-methyl-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxobutan-2-yl]carbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[(2S)-3-methyl-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxobutan-2-yl]carbamoylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[(2S)-3-methyl-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxobutan-2-yl]carbamoylamino]butanoic acid is CC(C)C[C@@H](/C=C/S(C)(=O)=O)NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-[[(2S)-3-methyl-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxobutan-2-yl]carbamoylamino]butanoic acid?
The InChIKey is GHJXIVDUJLXTLE-REHUNXQESA-N. The full InChI is InChI=1S/C19H35N3O6S/c1-11(2)10-14(8-9-29(7,27)28)20-17(23)15(12(3)4)21-19(26)22-16(13(5)6)18(24)25/h8-9,11-16H,10H2,1-7H3,(H,20,23)(H,24,25)(H2,21,22,26)/b9-8+/t14-,15+,16+/m1/s1.
What are the key properties of (2S)-3-methyl-2-[[(2S)-3-methyl-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxobutan-2-yl]carbamoylamino]butanoic acid?
(2S)-3-methyl-2-[[(2S)-3-methyl-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxobutan-2-yl]carbamoylamino]butanoic acid has a molecular weight of 433.57 g/mol, XLogP of 1.51, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[(2S)-3-methyl-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxobutan-2-yl]carbamoylamino]butanoic acid is sourced from PubChem (CID 56851329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).