dilithium;(2S)-2-[[(2S)-4-methyl-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]-3-thiophen-2-ylpropanoate

C22H28Li2N3O7PS — CID 118731690

About dilithium;(2S)-2-[[(2S)-4-methyl-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]-3-thiophen-2-ylpropanoate

dilithium;(2S)-2-[[(2S)-4-methyl-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]-3-thiophen-2-ylpropanoate (PubChem CID 118731690) has the molecular formula C22H28Li2N3O7PS and a molecular weight of 523.40 g/mol. Its IUPAC name is dilithium;(2S)-2-[[(2S)-4-methyl-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]-3-thiophen-2-ylpropanoate.

Molecular Properties

• Compound Name: dilithium;(2S)-2-[[(2S)-4-methyl-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]-3-thiophen-2-ylpropanoate
• PubChem CID: 118731690
• Molecular Formula: C22H28Li2N3O7PS
• Molecular Weight: 523.40 g/mol
• Exact Mass: 523.17
• IUPAC Name: dilithium;(2S)-2-[[(2S)-4-methyl-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]-3-thiophen-2-ylpropanoate
• SMILES: CC(C)C[C@H](NP(=O)([O-])CNC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cccs1)C(=O)[O-].[Li+].[Li+]
• InChI: InChI=1S/C22H30N3O7PS.2Li/c1-15(2)11-18(20(26)24-19(21(27)28)12-17-9-6-10-34-17)25-33(30,31)14-23-22(29)32-13-16-7-4-3-5-8-16;;/h3-10,15,18-19H,11-14H2,1-2H3,(H,23,29)(H,24,26)(H,27,28)(H2,25,30,31);;/q;2*+1/p-2/t18-,19-;;/m0../s1
• InChIKey: NCDVNGIDJZSLOT-JYRWABTFSA-L
• XLogP: -5.03
• TPSA: 159.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.40
LogP ≤ 5	-5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dilithium;(2S)-2-[[(2S)-4-methyl-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]-3-thiophen-2-ylpropanoate?

The IUPAC name of dilithium;(2S)-2-[[(2S)-4-methyl-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]-3-thiophen-2-ylpropanoate (CID 118731690) is dilithium;(2S)-2-[[(2S)-4-methyl-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]-3-thiophen-2-ylpropanoate.

What is the SMILES notation for dilithium;(2S)-2-[[(2S)-4-methyl-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]-3-thiophen-2-ylpropanoate?

The canonical SMILES for dilithium;(2S)-2-[[(2S)-4-methyl-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]-3-thiophen-2-ylpropanoate is CC(C)C[C@H](NP(=O)([O-])CNC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cccs1)C(=O)[O-].[Li+].[Li+].

What is the InChIKey of dilithium;(2S)-2-[[(2S)-4-methyl-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]-3-thiophen-2-ylpropanoate?

The InChIKey is NCDVNGIDJZSLOT-JYRWABTFSA-L. The full InChI is InChI=1S/C22H30N3O7PS.2Li/c1-15(2)11-18(20(26)24-19(21(27)28)12-17-9-6-10-34-17)25-33(30,31)14-23-22(29)32-13-16-7-4-3-5-8-16;;/h3-10,15,18-19H,11-14H2,1-2H3,(H,23,29)(H,24,26)(H,27,28)(H2,25,30,31);;/q;2*+1/p-2/t18-,19-;;/m0../s1.

What are the key properties of dilithium;(2S)-2-[[(2S)-4-methyl-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]-3-thiophen-2-ylpropanoate?

dilithium;(2S)-2-[[(2S)-4-methyl-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]-3-thiophen-2-ylpropanoate has a molecular weight of 523.40 g/mol, XLogP of -5.03, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dilithium;(2S)-2-[[(2S)-4-methyl-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 118731690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).