(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;pyrrole-2,5-dione

C14H20N4O8S — CID 21120679

IUPAC(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;pyrrole-2,5-dione
SMILESN[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O.O=C1C=CC(=O)N1
InChIInChI=1S/C10H17N3O6S.C4H3NO2/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;6-3-1-2-4(7)5-3/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);1-2H,(H,5,6,7)/t5-,6-;/m0./s1
InChIKeyHDYZLCZJPJGSKO-GEMLJDPKSA-N
MW404.40 g/mol
LogP-3.01
Rot. Bonds9

About (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;pyrrole-2,5-dione

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;pyrrole-2,5-dione (PubChem CID 21120679) has the molecular formula C14H20N4O8S and a molecular weight of 404.40 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;pyrrole-2,5-dione.

Molecular Properties

Compound Name(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;pyrrole-2,5-dione
PubChem CID21120679
Molecular FormulaC14H20N4O8S
Molecular Weight404.40 g/mol
Exact Mass404.10
IUPAC Name(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;pyrrole-2,5-dione
SMILESN[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O.O=C1C=CC(=O)N1
InChIInChI=1S/C10H17N3O6S.C4H3NO2/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;6-3-1-2-4(7)5-3/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);1-2H,(H,5,6,7)/t5-,6-;/m0./s1
InChIKeyHDYZLCZJPJGSKO-GEMLJDPKSA-N
XLogP-3.01
TPSA204.99 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.40
LogP ≤ 5-3.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;pyrrole-2,5-dione?
The IUPAC name of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;pyrrole-2,5-dione (CID 21120679) is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;pyrrole-2,5-dione.
What is the SMILES notation for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;pyrrole-2,5-dione?
The canonical SMILES for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;pyrrole-2,5-dione is N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O.O=C1C=CC(=O)N1.
What is the InChIKey of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;pyrrole-2,5-dione?
The InChIKey is HDYZLCZJPJGSKO-GEMLJDPKSA-N. The full InChI is InChI=1S/C10H17N3O6S.C4H3NO2/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;6-3-1-2-4(7)5-3/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);1-2H,(H,5,6,7)/t5-,6-;/m0./s1.
What are the key properties of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;pyrrole-2,5-dione?
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;pyrrole-2,5-dione has a molecular weight of 404.40 g/mol, XLogP of -3.01, 9 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;pyrrole-2,5-dione is sourced from PubChem (CID 21120679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).