(4S)-4-amino-5-[[(1R)-1-carboxy-2-prop-2-enylsulfanylethyl]amino]-5-oxopentanoic acid

C11H18N2O5S — CID 57063022

IUPAC(4S)-4-amino-5-[[(1R)-1-carboxy-2-prop-2-enylsulfanylethyl]amino]-5-oxopentanoic acid
SMILESC=CCSC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O
InChIInChI=1S/C11H18N2O5S/c1-2-5-19-6-8(11(17)18)13-10(16)7(12)3-4-9(14)15/h2,7-8H,1,3-6,12H2,(H,13,16)(H,14,15)(H,17,18)/t7-,8-/m0/s1
InChIKeyYSDRKMDHUUZJIL-YUMQZZPRSA-N
MW290.34 g/mol
LogP-0.33
Rot. Bonds10

About (4S)-4-amino-5-[[(1R)-1-carboxy-2-prop-2-enylsulfanylethyl]amino]-5-oxopentanoic acid

(4S)-4-amino-5-[[(1R)-1-carboxy-2-prop-2-enylsulfanylethyl]amino]-5-oxopentanoic acid (PubChem CID 57063022) has the molecular formula C11H18N2O5S and a molecular weight of 290.34 g/mol. Its IUPAC name is (4S)-4-amino-5-[[(1R)-1-carboxy-2-prop-2-enylsulfanylethyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-[[(1R)-1-carboxy-2-prop-2-enylsulfanylethyl]amino]-5-oxopentanoic acid
PubChem CID57063022
Molecular FormulaC11H18N2O5S
Molecular Weight290.34 g/mol
Exact Mass290.09
IUPAC Name(4S)-4-amino-5-[[(1R)-1-carboxy-2-prop-2-enylsulfanylethyl]amino]-5-oxopentanoic acid
SMILESC=CCSC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O
InChIInChI=1S/C11H18N2O5S/c1-2-5-19-6-8(11(17)18)13-10(16)7(12)3-4-9(14)15/h2,7-8H,1,3-6,12H2,(H,13,16)(H,14,15)(H,17,18)/t7-,8-/m0/s1
InChIKeyYSDRKMDHUUZJIL-YUMQZZPRSA-N
XLogP-0.33
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 5-0.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[[(1R)-1-carboxy-2-prop-2-enylsulfanylethyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-amino-5-[[(1R)-1-carboxy-2-prop-2-enylsulfanylethyl]amino]-5-oxopentanoic acid (CID 57063022) is (4S)-4-amino-5-[[(1R)-1-carboxy-2-prop-2-enylsulfanylethyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-[[(1R)-1-carboxy-2-prop-2-enylsulfanylethyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-amino-5-[[(1R)-1-carboxy-2-prop-2-enylsulfanylethyl]amino]-5-oxopentanoic acid is C=CCSC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O.
What is the InChIKey of (4S)-4-amino-5-[[(1R)-1-carboxy-2-prop-2-enylsulfanylethyl]amino]-5-oxopentanoic acid?
The InChIKey is YSDRKMDHUUZJIL-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H18N2O5S/c1-2-5-19-6-8(11(17)18)13-10(16)7(12)3-4-9(14)15/h2,7-8H,1,3-6,12H2,(H,13,16)(H,14,15)(H,17,18)/t7-,8-/m0/s1.
What are the key properties of (4S)-4-amino-5-[[(1R)-1-carboxy-2-prop-2-enylsulfanylethyl]amino]-5-oxopentanoic acid?
(4S)-4-amino-5-[[(1R)-1-carboxy-2-prop-2-enylsulfanylethyl]amino]-5-oxopentanoic acid has a molecular weight of 290.34 g/mol, XLogP of -0.33, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-[[(1R)-1-carboxy-2-prop-2-enylsulfanylethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 57063022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).