(3S)-3-acetamido-4-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-oxobutanoic acid

C11H18N2O6S — CID 53377507

IUPAC(3S)-3-acetamido-4-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-oxobutanoic acid
SMILESCSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)O
InChIInChI=1S/C11H18N2O6S/c1-6(14)12-8(5-9(15)16)10(17)13-7(11(18)19)3-4-20-2/h7-8H,3-5H2,1-2H3,(H,12,14)(H,13,17)(H,15,16)(H,18,19)/t7-,8-/m0/s1
InChIKeyFGMUBJQYXOPMHD-YUMQZZPRSA-N
MW306.34 g/mol
LogP-0.71
Rot. Bonds9

About (3S)-3-acetamido-4-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-oxobutanoic acid

(3S)-3-acetamido-4-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-oxobutanoic acid (PubChem CID 53377507) has the molecular formula C11H18N2O6S and a molecular weight of 306.34 g/mol. Its IUPAC name is (3S)-3-acetamido-4-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-acetamido-4-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-oxobutanoic acid
PubChem CID53377507
Molecular FormulaC11H18N2O6S
Molecular Weight306.34 g/mol
Exact Mass306.09
IUPAC Name(3S)-3-acetamido-4-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-oxobutanoic acid
SMILESCSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)O
InChIInChI=1S/C11H18N2O6S/c1-6(14)12-8(5-9(15)16)10(17)13-7(11(18)19)3-4-20-2/h7-8H,3-5H2,1-2H3,(H,12,14)(H,13,17)(H,15,16)(H,18,19)/t7-,8-/m0/s1
InChIKeyFGMUBJQYXOPMHD-YUMQZZPRSA-N
XLogP-0.71
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 5-0.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-4-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-acetamido-4-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-oxobutanoic acid (CID 53377507) is (3S)-3-acetamido-4-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-acetamido-4-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-acetamido-4-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-oxobutanoic acid is CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)O.
What is the InChIKey of (3S)-3-acetamido-4-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-oxobutanoic acid?
The InChIKey is FGMUBJQYXOPMHD-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H18N2O6S/c1-6(14)12-8(5-9(15)16)10(17)13-7(11(18)19)3-4-20-2/h7-8H,3-5H2,1-2H3,(H,12,14)(H,13,17)(H,15,16)(H,18,19)/t7-,8-/m0/s1.
What are the key properties of (3S)-3-acetamido-4-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-oxobutanoic acid?
(3S)-3-acetamido-4-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-oxobutanoic acid has a molecular weight of 306.34 g/mol, XLogP of -0.71, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-4-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 53377507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).