(2S)-2-amino-5-[[(1R)-1-carboxy-2-[(E)-prop-1-enyl]sulfanylethyl]amino]-5-oxopentanoic acid

C11H18N2O5S — CID 87289205

IUPAC(2S)-2-amino-5-[[(1R)-1-carboxy-2-[(E)-prop-1-enyl]sulfanylethyl]amino]-5-oxopentanoic acid
SMILESC/C=C/SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C11H18N2O5S/c1-2-5-19-6-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h2,5,7-8H,3-4,6,12H2,1H3,(H,13,14)(H,15,16)(H,17,18)/b5-2+/t7-,8-/m0/s1
InChIKeyMUFSTXJBHAEIBT-ZASJQLQOSA-N
MW290.34 g/mol
LogP0.01
Rot. Bonds9

About (2S)-2-amino-5-[[(1R)-1-carboxy-2-[(E)-prop-1-enyl]sulfanylethyl]amino]-5-oxopentanoic acid

(2S)-2-amino-5-[[(1R)-1-carboxy-2-[(E)-prop-1-enyl]sulfanylethyl]amino]-5-oxopentanoic acid (PubChem CID 87289205) has the molecular formula C11H18N2O5S and a molecular weight of 290.34 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(1R)-1-carboxy-2-[(E)-prop-1-enyl]sulfanylethyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[[(1R)-1-carboxy-2-[(E)-prop-1-enyl]sulfanylethyl]amino]-5-oxopentanoic acid
PubChem CID87289205
Molecular FormulaC11H18N2O5S
Molecular Weight290.34 g/mol
Exact Mass290.09
IUPAC Name(2S)-2-amino-5-[[(1R)-1-carboxy-2-[(E)-prop-1-enyl]sulfanylethyl]amino]-5-oxopentanoic acid
SMILESC/C=C/SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C11H18N2O5S/c1-2-5-19-6-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h2,5,7-8H,3-4,6,12H2,1H3,(H,13,14)(H,15,16)(H,17,18)/b5-2+/t7-,8-/m0/s1
InChIKeyMUFSTXJBHAEIBT-ZASJQLQOSA-N
XLogP0.01
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(1R)-1-carboxy-2-[(E)-prop-1-enyl]sulfanylethyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[[(1R)-1-carboxy-2-[(E)-prop-1-enyl]sulfanylethyl]amino]-5-oxopentanoic acid (CID 87289205) is (2S)-2-amino-5-[[(1R)-1-carboxy-2-[(E)-prop-1-enyl]sulfanylethyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[[(1R)-1-carboxy-2-[(E)-prop-1-enyl]sulfanylethyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[[(1R)-1-carboxy-2-[(E)-prop-1-enyl]sulfanylethyl]amino]-5-oxopentanoic acid is C/C=C/SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-[[(1R)-1-carboxy-2-[(E)-prop-1-enyl]sulfanylethyl]amino]-5-oxopentanoic acid?
The InChIKey is MUFSTXJBHAEIBT-ZASJQLQOSA-N. The full InChI is InChI=1S/C11H18N2O5S/c1-2-5-19-6-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h2,5,7-8H,3-4,6,12H2,1H3,(H,13,14)(H,15,16)(H,17,18)/b5-2+/t7-,8-/m0/s1.
What are the key properties of (2S)-2-amino-5-[[(1R)-1-carboxy-2-[(E)-prop-1-enyl]sulfanylethyl]amino]-5-oxopentanoic acid?
(2S)-2-amino-5-[[(1R)-1-carboxy-2-[(E)-prop-1-enyl]sulfanylethyl]amino]-5-oxopentanoic acid has a molecular weight of 290.34 g/mol, XLogP of 0.01, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[[(1R)-1-carboxy-2-[(E)-prop-1-enyl]sulfanylethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 87289205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).