(3S)-3-amino-4-[[(1R)-1-carboxy-2-methylsulfonylethyl]amino]-4-oxobutanoic acid

C8H14N2O7S — CID 22795535

IUPAC(3S)-3-amino-4-[[(1R)-1-carboxy-2-methylsulfonylethyl]amino]-4-oxobutanoic acid
SMILESCS(=O)(=O)C[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O
InChIInChI=1S/C8H14N2O7S/c1-18(16,17)3-5(8(14)15)10-7(13)4(9)2-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/t4-,5-/m0/s1
InChIKeyFHPMDCVYVCWPLL-WHFBIAKZSA-N
MW282.27 g/mol
LogP-2.60
Rot. Bonds7

About (3S)-3-amino-4-[[(1R)-1-carboxy-2-methylsulfonylethyl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[(1R)-1-carboxy-2-methylsulfonylethyl]amino]-4-oxobutanoic acid (PubChem CID 22795535) has the molecular formula C8H14N2O7S and a molecular weight of 282.27 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(1R)-1-carboxy-2-methylsulfonylethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[(1R)-1-carboxy-2-methylsulfonylethyl]amino]-4-oxobutanoic acid
PubChem CID22795535
Molecular FormulaC8H14N2O7S
Molecular Weight282.27 g/mol
Exact Mass282.05
IUPAC Name(3S)-3-amino-4-[[(1R)-1-carboxy-2-methylsulfonylethyl]amino]-4-oxobutanoic acid
SMILESCS(=O)(=O)C[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O
InChIInChI=1S/C8H14N2O7S/c1-18(16,17)3-5(8(14)15)10-7(13)4(9)2-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/t4-,5-/m0/s1
InChIKeyFHPMDCVYVCWPLL-WHFBIAKZSA-N
XLogP-2.60
TPSA163.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 5-2.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(1R)-1-carboxy-2-methylsulfonylethyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[(1R)-1-carboxy-2-methylsulfonylethyl]amino]-4-oxobutanoic acid (CID 22795535) is (3S)-3-amino-4-[[(1R)-1-carboxy-2-methylsulfonylethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[(1R)-1-carboxy-2-methylsulfonylethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[(1R)-1-carboxy-2-methylsulfonylethyl]amino]-4-oxobutanoic acid is CS(=O)(=O)C[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O.
What is the InChIKey of (3S)-3-amino-4-[[(1R)-1-carboxy-2-methylsulfonylethyl]amino]-4-oxobutanoic acid?
The InChIKey is FHPMDCVYVCWPLL-WHFBIAKZSA-N. The full InChI is InChI=1S/C8H14N2O7S/c1-18(16,17)3-5(8(14)15)10-7(13)4(9)2-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/t4-,5-/m0/s1.
What are the key properties of (3S)-3-amino-4-[[(1R)-1-carboxy-2-methylsulfonylethyl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[(1R)-1-carboxy-2-methylsulfonylethyl]amino]-4-oxobutanoic acid has a molecular weight of 282.27 g/mol, XLogP of -2.60, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[(1R)-1-carboxy-2-methylsulfonylethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22795535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).