(2S)-2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid

C11H21N3O4S — CID 61153726

IUPAC(2S)-2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)C(NC(N)=O)C(C)C)C(=O)O
InChIInChI=1S/C11H21N3O4S/c1-6(2)8(14-11(12)18)9(15)13-7(10(16)17)4-5-19-3/h6-8H,4-5H2,1-3H3,(H,13,15)(H,16,17)(H3,12,14,18)/t7-,8?/m0/s1
InChIKeyVYUHAFQJMMZTDH-JAMMHHFISA-N
MW291.37 g/mol
LogP0.00
Rot. Bonds8

About (2S)-2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 61153726) has the molecular formula C11H21N3O4S and a molecular weight of 291.37 g/mol. Its IUPAC name is (2S)-2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID61153726
Molecular FormulaC11H21N3O4S
Molecular Weight291.37 g/mol
Exact Mass291.13
IUPAC Name(2S)-2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)C(NC(N)=O)C(C)C)C(=O)O
InChIInChI=1S/C11H21N3O4S/c1-6(2)8(14-11(12)18)9(15)13-7(10(16)17)4-5-19-3/h6-8H,4-5H2,1-3H3,(H,13,15)(H,16,17)(H3,12,14,18)/t7-,8?/m0/s1
InChIKeyVYUHAFQJMMZTDH-JAMMHHFISA-N
XLogP0.00
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 50.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 104906157
(2S)-2-amino-5-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 56967921
3-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid
CID 18492305
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 145456561
3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18234166
2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18221970
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 19941984
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18743492
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 22658850
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18748284
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18237330
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18240354

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid (CID 61153726) is (2S)-2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)C(NC(N)=O)C(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is VYUHAFQJMMZTDH-JAMMHHFISA-N. The full InChI is InChI=1S/C11H21N3O4S/c1-6(2)8(14-11(12)18)9(15)13-7(10(16)17)4-5-19-3/h6-8H,4-5H2,1-3H3,(H,13,15)(H,16,17)(H3,12,14,18)/t7-,8?/m0/s1.
What are the key properties of (2S)-2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 291.37 g/mol, XLogP of 0.00, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 61153726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).