(3S)-3-[[(2S)-2-hydrazinyl-4-methylsulfanylbutanoyl]amino]-4-methyl-2-oxopentanoic acid

C11H21N3O4S — CID 123864263

IUPAC(3S)-3-[[(2S)-2-hydrazinyl-4-methylsulfanylbutanoyl]amino]-4-methyl-2-oxopentanoic acid
SMILESCSCC[C@H](NN)C(=O)N[C@H](C(=O)C(=O)O)C(C)C
InChIInChI=1S/C11H21N3O4S/c1-6(2)8(9(15)11(17)18)13-10(16)7(14-12)4-5-19-3/h6-8,14H,4-5,12H2,1-3H3,(H,13,16)(H,17,18)/t7-,8-/m0/s1
InChIKeyQKXOUIRTSGQPHG-YUMQZZPRSA-N
MW291.37 g/mol
LogP-0.63
Rot. Bonds9

About (3S)-3-[[(2S)-2-hydrazinyl-4-methylsulfanylbutanoyl]amino]-4-methyl-2-oxopentanoic acid

(3S)-3-[[(2S)-2-hydrazinyl-4-methylsulfanylbutanoyl]amino]-4-methyl-2-oxopentanoic acid (PubChem CID 123864263) has the molecular formula C11H21N3O4S and a molecular weight of 291.37 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-hydrazinyl-4-methylsulfanylbutanoyl]amino]-4-methyl-2-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-hydrazinyl-4-methylsulfanylbutanoyl]amino]-4-methyl-2-oxopentanoic acid
PubChem CID123864263
Molecular FormulaC11H21N3O4S
Molecular Weight291.37 g/mol
Exact Mass291.13
IUPAC Name(3S)-3-[[(2S)-2-hydrazinyl-4-methylsulfanylbutanoyl]amino]-4-methyl-2-oxopentanoic acid
SMILESCSCC[C@H](NN)C(=O)N[C@H](C(=O)C(=O)O)C(C)C
InChIInChI=1S/C11H21N3O4S/c1-6(2)8(9(15)11(17)18)13-10(16)7(14-12)4-5-19-3/h6-8,14H,4-5,12H2,1-3H3,(H,13,16)(H,17,18)/t7-,8-/m0/s1
InChIKeyQKXOUIRTSGQPHG-YUMQZZPRSA-N
XLogP-0.63
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 5-0.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
CID 145455674
2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
CID 18240381
(2S)-2-[[2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 171771003
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
CID 18224033
(2S)-2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 61153726
(2R)-2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 104906157
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-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
CID 19998638
2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 18240365
2-[[2-(butanoylamino)-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
CID 90136957
4-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid
CID 19998438
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
CID 18312098

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-hydrazinyl-4-methylsulfanylbutanoyl]amino]-4-methyl-2-oxopentanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-hydrazinyl-4-methylsulfanylbutanoyl]amino]-4-methyl-2-oxopentanoic acid (CID 123864263) is (3S)-3-[[(2S)-2-hydrazinyl-4-methylsulfanylbutanoyl]amino]-4-methyl-2-oxopentanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-hydrazinyl-4-methylsulfanylbutanoyl]amino]-4-methyl-2-oxopentanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-hydrazinyl-4-methylsulfanylbutanoyl]amino]-4-methyl-2-oxopentanoic acid is CSCC[C@H](NN)C(=O)N[C@H](C(=O)C(=O)O)C(C)C.
What is the InChIKey of (3S)-3-[[(2S)-2-hydrazinyl-4-methylsulfanylbutanoyl]amino]-4-methyl-2-oxopentanoic acid?
The InChIKey is QKXOUIRTSGQPHG-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H21N3O4S/c1-6(2)8(9(15)11(17)18)13-10(16)7(14-12)4-5-19-3/h6-8,14H,4-5,12H2,1-3H3,(H,13,16)(H,17,18)/t7-,8-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-hydrazinyl-4-methylsulfanylbutanoyl]amino]-4-methyl-2-oxopentanoic acid?
(3S)-3-[[(2S)-2-hydrazinyl-4-methylsulfanylbutanoyl]amino]-4-methyl-2-oxopentanoic acid has a molecular weight of 291.37 g/mol, XLogP of -0.63, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-hydrazinyl-4-methylsulfanylbutanoyl]amino]-4-methyl-2-oxopentanoic acid is sourced from PubChem (CID 123864263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).