lithium 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-methoxy-1-thiophen-2-ylpropan-1-olate

C25H34LiNO6S — CID 101102378

IUPAClithium 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-methoxy-1-thiophen-2-ylpropan-1-olate
SMILESCOC([O-])(CC(C1COC(C)(C)O1)N(Cc1ccccc1)C(=O)OC(C)(C)C)c1cccs1.[Li+]
InChIInChI=1S/C25H34NO6S.Li/c1-23(2,3)32-22(27)26(16-18-11-8-7-9-12-18)19(20-17-30-24(4,5)31-20)15-25(28,29-6)21-13-10-14-33-21;/h7-14,19-20H,15-17H2,1-6H3;/q-1;+1
InChIKeyCHZRGHKRBPVRDH-UHFFFAOYSA-N
MW483.56 g/mol
LogP1.26
Rot. Bonds8

About lithium 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-methoxy-1-thiophen-2-ylpropan-1-olate

lithium 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-methoxy-1-thiophen-2-ylpropan-1-olate (PubChem CID 101102378) has the molecular formula C25H34LiNO6S and a molecular weight of 483.56 g/mol. Its IUPAC name is lithium 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-methoxy-1-thiophen-2-ylpropan-1-olate.

Molecular Properties

Compound Namelithium 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-methoxy-1-thiophen-2-ylpropan-1-olate
PubChem CID101102378
Molecular FormulaC25H34LiNO6S
Molecular Weight483.56 g/mol
Exact Mass483.23
IUPAC Namelithium 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-methoxy-1-thiophen-2-ylpropan-1-olate
SMILESCOC([O-])(CC(C1COC(C)(C)O1)N(Cc1ccccc1)C(=O)OC(C)(C)C)c1cccs1.[Li+]
InChIInChI=1S/C25H34NO6S.Li/c1-23(2,3)32-22(27)26(16-18-11-8-7-9-12-18)19(20-17-30-24(4,5)31-20)15-25(28,29-6)21-13-10-14-33-21;/h7-14,19-20H,15-17H2,1-6H3;/q-1;+1
InChIKeyCHZRGHKRBPVRDH-UHFFFAOYSA-N
XLogP1.26
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze lithium 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-methoxy-1-thiophen-2-ylpropan-1-olate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3,3-dithiophen-2-ylpropyl]carbamate
CID 101102368
tert-butyl N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]carbamate
CID 102179525
tert-butyl N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxypropyl]carbamate
CID 11783860
tert-butyl N-benzyl-N-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)propyl]carbamate
CID 174577051
tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 24745913
tert-butyl N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]-N-prop-2-enylcarbamate
CID 101453461
tert-butyl 3-(benzylamino)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)propanoate
CID 18465678
tert-butyl N-benzyl-N-(3-oxobutan-2-yl)carbamate
CID 130815225
tert-butyl N-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-phenylmethoxypropan-2-yl]-N-methylcarbamate
CID 66622747
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 53399063
tert-butyl N-[(2S)-3-(benzenesulfonyl)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-1-phenylmethoxybutan-2-yl]carbamate
CID 10864439
benzyl-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylsulfanylpropyl]carbamic acid
CID 66953257

Frequently Asked Questions

What is the IUPAC name of lithium 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-methoxy-1-thiophen-2-ylpropan-1-olate?
The IUPAC name of lithium 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-methoxy-1-thiophen-2-ylpropan-1-olate (CID 101102378) is lithium 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-methoxy-1-thiophen-2-ylpropan-1-olate.
What is the SMILES notation for lithium 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-methoxy-1-thiophen-2-ylpropan-1-olate?
The canonical SMILES for lithium 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-methoxy-1-thiophen-2-ylpropan-1-olate is COC([O-])(CC(C1COC(C)(C)O1)N(Cc1ccccc1)C(=O)OC(C)(C)C)c1cccs1.[Li+].
What is the InChIKey of lithium 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-methoxy-1-thiophen-2-ylpropan-1-olate?
The InChIKey is CHZRGHKRBPVRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34NO6S.Li/c1-23(2,3)32-22(27)26(16-18-11-8-7-9-12-18)19(20-17-30-24(4,5)31-20)15-25(28,29-6)21-13-10-14-33-21;/h7-14,19-20H,15-17H2,1-6H3;/q-1;+1.
What are the key properties of lithium 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-methoxy-1-thiophen-2-ylpropan-1-olate?
lithium 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-methoxy-1-thiophen-2-ylpropan-1-olate has a molecular weight of 483.56 g/mol, XLogP of 1.26, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-methoxy-1-thiophen-2-ylpropan-1-olate is sourced from PubChem (CID 101102378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).