[(2S)-3-[[2-[(4S)-4-(2-carboxyethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-methylpropanoyl]oxidanium

C12H18N3O7+ — CID 59093811

IUPAC[(2S)-3-[[2-[(4S)-4-(2-carboxyethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-methylpropanoyl]oxidanium
SMILESC[C@@H](CNC(=O)CN1C(=O)N[C@@H](CCC(=O)O)C1=O)C(=O)[OH2+]
InChIInChI=1S/C12H17N3O7/c1-6(11(20)21)4-13-8(16)5-15-10(19)7(14-12(15)22)2-3-9(17)18/h6-7H,2-5H2,1H3,(H,13,16)(H,14,22)(H,17,18)(H,20,21)/p+1/t6-,7-/m0/s1
InChIKeyFOTFWPNQJNHHBZ-BQBZGAKWSA-O
MW316.29 g/mol
LogP-2.22
Rot. Bonds8

About [(2S)-3-[[2-[(4S)-4-(2-carboxyethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-methylpropanoyl]oxidanium

[(2S)-3-[[2-[(4S)-4-(2-carboxyethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-methylpropanoyl]oxidanium (PubChem CID 59093811) has the molecular formula C12H18N3O7+ and a molecular weight of 316.29 g/mol. Its IUPAC name is [(2S)-3-[[2-[(4S)-4-(2-carboxyethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-methylpropanoyl]oxidanium.

Molecular Properties

Compound Name[(2S)-3-[[2-[(4S)-4-(2-carboxyethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-methylpropanoyl]oxidanium
PubChem CID59093811
Molecular FormulaC12H18N3O7+
Molecular Weight316.29 g/mol
Exact Mass316.11
IUPAC Name[(2S)-3-[[2-[(4S)-4-(2-carboxyethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-methylpropanoyl]oxidanium
SMILESC[C@@H](CNC(=O)CN1C(=O)N[C@@H](CCC(=O)O)C1=O)C(=O)[OH2+]
InChIInChI=1S/C12H17N3O7/c1-6(11(20)21)4-13-8(16)5-15-10(19)7(14-12(15)22)2-3-9(17)18/h6-7H,2-5H2,1H3,(H,13,16)(H,14,22)(H,17,18)(H,20,21)/p+1/t6-,7-/m0/s1
InChIKeyFOTFWPNQJNHHBZ-BQBZGAKWSA-O
XLogP-2.22
TPSA155.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 5-2.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[[2-[(4S)-4-(2-carboxyethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-methylpropanoyl]oxidanium?
The IUPAC name of [(2S)-3-[[2-[(4S)-4-(2-carboxyethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-methylpropanoyl]oxidanium (CID 59093811) is [(2S)-3-[[2-[(4S)-4-(2-carboxyethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-methylpropanoyl]oxidanium.
What is the SMILES notation for [(2S)-3-[[2-[(4S)-4-(2-carboxyethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-methylpropanoyl]oxidanium?
The canonical SMILES for [(2S)-3-[[2-[(4S)-4-(2-carboxyethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-methylpropanoyl]oxidanium is C[C@@H](CNC(=O)CN1C(=O)N[C@@H](CCC(=O)O)C1=O)C(=O)[OH2+].
What is the InChIKey of [(2S)-3-[[2-[(4S)-4-(2-carboxyethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-methylpropanoyl]oxidanium?
The InChIKey is FOTFWPNQJNHHBZ-BQBZGAKWSA-O. The full InChI is InChI=1S/C12H17N3O7/c1-6(11(20)21)4-13-8(16)5-15-10(19)7(14-12(15)22)2-3-9(17)18/h6-7H,2-5H2,1H3,(H,13,16)(H,14,22)(H,17,18)(H,20,21)/p+1/t6-,7-/m0/s1.
What are the key properties of [(2S)-3-[[2-[(4S)-4-(2-carboxyethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-methylpropanoyl]oxidanium?
[(2S)-3-[[2-[(4S)-4-(2-carboxyethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-methylpropanoyl]oxidanium has a molecular weight of 316.29 g/mol, XLogP of -2.22, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[[2-[(4S)-4-(2-carboxyethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-methylpropanoyl]oxidanium is sourced from PubChem (CID 59093811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).