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

C9H16N2O5S — CID 22795533

IUPAC(3S)-3-amino-4-[[(1R)-1-carboxy-2-ethylsulfanylethyl]amino]-4-oxobutanoic acid
SMILESCCSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O
InChIInChI=1S/C9H16N2O5S/c1-2-17-4-6(9(15)16)11-8(14)5(10)3-7(12)13/h5-6H,2-4,10H2,1H3,(H,11,14)(H,12,13)(H,15,16)/t5-,6-/m0/s1
InChIKeyIBMSPLKKCRYVMZ-WDSKDSINSA-N
MW264.30 g/mol
LogP-0.89
Rot. Bonds8

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

(3S)-3-amino-4-[[(1R)-1-carboxy-2-ethylsulfanylethyl]amino]-4-oxobutanoic acid (PubChem CID 22795533) has the molecular formula C9H16N2O5S and a molecular weight of 264.30 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(1R)-1-carboxy-2-ethylsulfanylethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[(1R)-1-carboxy-2-ethylsulfanylethyl]amino]-4-oxobutanoic acid
PubChem CID22795533
Molecular FormulaC9H16N2O5S
Molecular Weight264.30 g/mol
Exact Mass264.08
IUPAC Name(3S)-3-amino-4-[[(1R)-1-carboxy-2-ethylsulfanylethyl]amino]-4-oxobutanoic acid
SMILESCCSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O
InChIInChI=1S/C9H16N2O5S/c1-2-17-4-6(9(15)16)11-8(14)5(10)3-7(12)13/h5-6H,2-4,10H2,1H3,(H,11,14)(H,12,13)(H,15,16)/t5-,6-/m0/s1
InChIKeyIBMSPLKKCRYVMZ-WDSKDSINSA-N
XLogP-0.89
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 5-0.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

Methionylmethionine
CID 104294
S-(L-2-(Acetylamino)-2-carboxyethyl)-L-homocysteine
CID 152314
Methionylalanine
CID 14878381
L-Methionyl-L-alanine
CID 7009581
N-Succinyl Methionine
CID 448581
N-formylmethionylalanine
CID 4363
H-Met-met-OH
CID 6993082
Methionylasparagine
CID 333467
Alitame anhydrous
CID 13362146
N-Acetyl-L-Alpha-Aspartyl-L-Methionine
CID 53377507
H-Met-gly-gly-OH
CID 7019095
3-(2-tert-Butoxycarbonylamino-4-methylsulfanyl-butyrylamino)-succinamic acid
CID 13503154

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(1R)-1-carboxy-2-ethylsulfanylethyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[(1R)-1-carboxy-2-ethylsulfanylethyl]amino]-4-oxobutanoic acid (CID 22795533) is (3S)-3-amino-4-[[(1R)-1-carboxy-2-ethylsulfanylethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[(1R)-1-carboxy-2-ethylsulfanylethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[(1R)-1-carboxy-2-ethylsulfanylethyl]amino]-4-oxobutanoic acid is CCSC[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-ethylsulfanylethyl]amino]-4-oxobutanoic acid?
The InChIKey is IBMSPLKKCRYVMZ-WDSKDSINSA-N. The full InChI is InChI=1S/C9H16N2O5S/c1-2-17-4-6(9(15)16)11-8(14)5(10)3-7(12)13/h5-6H,2-4,10H2,1H3,(H,11,14)(H,12,13)(H,15,16)/t5-,6-/m0/s1.
What are the key properties of (3S)-3-amino-4-[[(1R)-1-carboxy-2-ethylsulfanylethyl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[(1R)-1-carboxy-2-ethylsulfanylethyl]amino]-4-oxobutanoic acid has a molecular weight of 264.30 g/mol, XLogP of -0.89, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[(1R)-1-carboxy-2-ethylsulfanylethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22795533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).