3-[1-(3-amino-3-ethoxybutyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-(phosphanylcarbonylamino)propanoic acid;3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-(phosphanylcarbonylamino)propanoic acid

C23H37N5O11P2S2 — CID 145320756

IUPAC3-[1-(3-amino-3-ethoxybutyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-(phosphanylcarbonylamino)propanoic acid;3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-(phosphanylcarbonylamino)propanoic acid
SMILESCCOC(C)(N)CCN1C(=O)CC(SCC(NC(=O)P)C(=O)O)C1=O.CN1C(=O)CC(SCC(NC(=O)P)C(=O)O)C1=O
InChIInChI=1S/C14H24N3O6PS.C9H13N2O5PS/c1-3-23-14(2,15)4-5-17-10(18)6-9(11(17)19)25-7-8(12(20)21)16-13(22)24;1-11-6(12)2-5(7(11)13)18-3-4(8(14)15)10-9(16)17/h8-9H,3-7,15,24H2,1-2H3,(H,16,22)(H,20,21);4-5H,2-3,17H2,1H3,(H,10,16)(H,14,15)
InChIKeyZTAJBDUVIRFVAH-UHFFFAOYSA-N
MW685.65 g/mol
LogP-0.50
Rot. Bonds15

About 3-[1-(3-amino-3-ethoxybutyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-(phosphanylcarbonylamino)propanoic acid;3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-(phosphanylcarbonylamino)propanoic acid

3-[1-(3-amino-3-ethoxybutyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-(phosphanylcarbonylamino)propanoic acid;3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-(phosphanylcarbonylamino)propanoic acid (PubChem CID 145320756) has the molecular formula C23H37N5O11P2S2 and a molecular weight of 685.65 g/mol. Its IUPAC name is 3-[1-(3-amino-3-ethoxybutyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-(phosphanylcarbonylamino)propanoic acid;3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-(phosphanylcarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[1-(3-amino-3-ethoxybutyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-(phosphanylcarbonylamino)propanoic acid;3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-(phosphanylcarbonylamino)propanoic acid
PubChem CID145320756
Molecular FormulaC23H37N5O11P2S2
Molecular Weight685.65 g/mol
Exact Mass685.14
IUPAC Name3-[1-(3-amino-3-ethoxybutyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-(phosphanylcarbonylamino)propanoic acid;3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-(phosphanylcarbonylamino)propanoic acid
SMILESCCOC(C)(N)CCN1C(=O)CC(SCC(NC(=O)P)C(=O)O)C1=O.CN1C(=O)CC(SCC(NC(=O)P)C(=O)O)C1=O
InChIInChI=1S/C14H24N3O6PS.C9H13N2O5PS/c1-3-23-14(2,15)4-5-17-10(18)6-9(11(17)19)25-7-8(12(20)21)16-13(22)24;1-11-6(12)2-5(7(11)13)18-3-4(8(14)15)10-9(16)17/h8-9H,3-7,15,24H2,1-2H3,(H,16,22)(H,20,21);4-5H,2-3,17H2,1H3,(H,10,16)(H,14,15)
InChIKeyZTAJBDUVIRFVAH-UHFFFAOYSA-N
XLogP-0.50
TPSA242.81 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.65
LogP ≤ 5-0.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
CID 64916699
1-methyl-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrolidine-2,5-dione
CID 118351913
2-amino-3-[2,5-dioxo-1-[3-oxo-3-(2-propoxyethylamino)propyl]pyrrolidin-3-yl]sulfanylpropanoic acid
CID 118017222
(2R)-2-acetamido-3-[2,5-dioxo-1-(6-oxo-6-piperazin-1-ylhexyl)pyrrolidin-3-yl]sulfanylpropanoic acid
CID 144975415
3-[3-(2-amino-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-(3-ethoxy-3-methylbutyl)propanamide
CID 126672402
1-ethyl-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrolidine-2,5-dione
CID 162242398
(5R)-5-amino-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoic acid
CID 159589502
tert-butyl N-[(2R)-1-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-oxobutan-2-yl]carbamate
CID 157241355
3-[(2R)-2,3-dimethylbutyl]sulfanyl-1-(5,5-dimethylhexyl)pyrrolidine-2,5-dione
CID 134175279
3-(2-amino-4-methyl-3-oxopentyl)sulfanyl-1-ethylpyrrolidine-2,5-dione
CID 167447952
(2S)-2-acetamido-3-[(3S)-1-(2-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 98187269
4-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)butanoic acid
CID 137398423

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-amino-3-ethoxybutyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-(phosphanylcarbonylamino)propanoic acid;3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-(phosphanylcarbonylamino)propanoic acid?
The IUPAC name of 3-[1-(3-amino-3-ethoxybutyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-(phosphanylcarbonylamino)propanoic acid;3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-(phosphanylcarbonylamino)propanoic acid (CID 145320756) is 3-[1-(3-amino-3-ethoxybutyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-(phosphanylcarbonylamino)propanoic acid;3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-(phosphanylcarbonylamino)propanoic acid.
What is the SMILES notation for 3-[1-(3-amino-3-ethoxybutyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-(phosphanylcarbonylamino)propanoic acid;3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-(phosphanylcarbonylamino)propanoic acid?
The canonical SMILES for 3-[1-(3-amino-3-ethoxybutyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-(phosphanylcarbonylamino)propanoic acid;3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-(phosphanylcarbonylamino)propanoic acid is CCOC(C)(N)CCN1C(=O)CC(SCC(NC(=O)P)C(=O)O)C1=O.CN1C(=O)CC(SCC(NC(=O)P)C(=O)O)C1=O.
What is the InChIKey of 3-[1-(3-amino-3-ethoxybutyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-(phosphanylcarbonylamino)propanoic acid;3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-(phosphanylcarbonylamino)propanoic acid?
The InChIKey is ZTAJBDUVIRFVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N3O6PS.C9H13N2O5PS/c1-3-23-14(2,15)4-5-17-10(18)6-9(11(17)19)25-7-8(12(20)21)16-13(22)24;1-11-6(12)2-5(7(11)13)18-3-4(8(14)15)10-9(16)17/h8-9H,3-7,15,24H2,1-2H3,(H,16,22)(H,20,21);4-5H,2-3,17H2,1H3,(H,10,16)(H,14,15).
What are the key properties of 3-[1-(3-amino-3-ethoxybutyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-(phosphanylcarbonylamino)propanoic acid;3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-(phosphanylcarbonylamino)propanoic acid?
3-[1-(3-amino-3-ethoxybutyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-(phosphanylcarbonylamino)propanoic acid;3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-(phosphanylcarbonylamino)propanoic acid has a molecular weight of 685.65 g/mol, XLogP of -0.50, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-amino-3-ethoxybutyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-(phosphanylcarbonylamino)propanoic acid;3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-(phosphanylcarbonylamino)propanoic acid is sourced from PubChem (CID 145320756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).