methyl (2S)-2-[[(2R)-2-[(4S)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-3-methylsulfanylpropanoyl]amino]propanoate

C14H23N3O5S — CID 5469461

IUPACmethyl (2S)-2-[[(2R)-2-[(4S)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-3-methylsulfanylpropanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](CSC)N1C(=O)N[C@@H](C(C)C)C1=O
InChIInChI=1S/C14H23N3O5S/c1-7(2)10-12(19)17(14(21)16-10)9(6-23-5)11(18)15-8(3)13(20)22-4/h7-10H,6H2,1-5H3,(H,15,18)(H,16,21)/t8-,9-,10-/m0/s1
InChIKeyIRBVWHJSEQXIGZ-GUBZILKMSA-N
MW345.42 g/mol
LogP-0.03
Rot. Bonds7

About methyl (2S)-2-[[(2R)-2-[(4S)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-3-methylsulfanylpropanoyl]amino]propanoate

methyl (2S)-2-[[(2R)-2-[(4S)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-3-methylsulfanylpropanoyl]amino]propanoate (PubChem CID 5469461) has the molecular formula C14H23N3O5S and a molecular weight of 345.42 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-2-[(4S)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-3-methylsulfanylpropanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R)-2-[(4S)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-3-methylsulfanylpropanoyl]amino]propanoate
PubChem CID5469461
Molecular FormulaC14H23N3O5S
Molecular Weight345.42 g/mol
Exact Mass345.14
IUPAC Namemethyl (2S)-2-[[(2R)-2-[(4S)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-3-methylsulfanylpropanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](CSC)N1C(=O)N[C@@H](C(C)C)C1=O
InChIInChI=1S/C14H23N3O5S/c1-7(2)10-12(19)17(14(21)16-10)9(6-23-5)11(18)15-8(3)13(20)22-4/h7-10H,6H2,1-5H3,(H,15,18)(H,16,21)/t8-,9-,10-/m0/s1
InChIKeyIRBVWHJSEQXIGZ-GUBZILKMSA-N
XLogP-0.03
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-2-[(4S)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-3-methylsulfanylpropanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2R)-2-[(4S)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-3-methylsulfanylpropanoyl]amino]propanoate (CID 5469461) is methyl (2S)-2-[[(2R)-2-[(4S)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-3-methylsulfanylpropanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R)-2-[(4S)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-3-methylsulfanylpropanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2R)-2-[(4S)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-3-methylsulfanylpropanoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)[C@H](CSC)N1C(=O)N[C@@H](C(C)C)C1=O.
What is the InChIKey of methyl (2S)-2-[[(2R)-2-[(4S)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-3-methylsulfanylpropanoyl]amino]propanoate?
The InChIKey is IRBVWHJSEQXIGZ-GUBZILKMSA-N. The full InChI is InChI=1S/C14H23N3O5S/c1-7(2)10-12(19)17(14(21)16-10)9(6-23-5)11(18)15-8(3)13(20)22-4/h7-10H,6H2,1-5H3,(H,15,18)(H,16,21)/t8-,9-,10-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2R)-2-[(4S)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-3-methylsulfanylpropanoyl]amino]propanoate?
methyl (2S)-2-[[(2R)-2-[(4S)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-3-methylsulfanylpropanoyl]amino]propanoate has a molecular weight of 345.42 g/mol, XLogP of -0.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R)-2-[(4S)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-3-methylsulfanylpropanoyl]amino]propanoate is sourced from PubChem (CID 5469461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).