disodium;hydride;(2R)-2-[[6-methoxy-1-(4-nonylphenyl)-6-oxohexyl]amino]-3-sulfanylpropanoic acid

C25H43NNa2O4S — CID 173402106

IUPACdisodium;hydride;(2R)-2-[[6-methoxy-1-(4-nonylphenyl)-6-oxohexyl]amino]-3-sulfanylpropanoic acid
SMILESCCCCCCCCCc1ccc(C(CCCCC(=O)OC)N[C@@H](CS)C(=O)O)cc1.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C25H41NO4S.2Na.2H/c1-3-4-5-6-7-8-9-12-20-15-17-21(18-16-20)22(26-23(19-31)25(28)29)13-10-11-14-24(27)30-2;;;;/h15-18,22-23,26,31H,3-14,19H2,1-2H3,(H,28,29);;;;/q;2*+1;2*-1/t22?,23-;;;;/m0..../s1
InChIKeyNWFUWAGNEGPDDG-JUDPIMJGSA-N
MW499.67 g/mol
LogP-0.04
Rot. Bonds18

About disodium;hydride;(2R)-2-[[6-methoxy-1-(4-nonylphenyl)-6-oxohexyl]amino]-3-sulfanylpropanoic acid

disodium;hydride;(2R)-2-[[6-methoxy-1-(4-nonylphenyl)-6-oxohexyl]amino]-3-sulfanylpropanoic acid (PubChem CID 173402106) has the molecular formula C25H43NNa2O4S and a molecular weight of 499.67 g/mol. Its IUPAC name is disodium;hydride;(2R)-2-[[6-methoxy-1-(4-nonylphenyl)-6-oxohexyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Namedisodium;hydride;(2R)-2-[[6-methoxy-1-(4-nonylphenyl)-6-oxohexyl]amino]-3-sulfanylpropanoic acid
PubChem CID173402106
Molecular FormulaC25H43NNa2O4S
Molecular Weight499.67 g/mol
Exact Mass499.27
IUPAC Namedisodium;hydride;(2R)-2-[[6-methoxy-1-(4-nonylphenyl)-6-oxohexyl]amino]-3-sulfanylpropanoic acid
SMILESCCCCCCCCCc1ccc(C(CCCCC(=O)OC)N[C@@H](CS)C(=O)O)cc1.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C25H41NO4S.2Na.2H/c1-3-4-5-6-7-8-9-12-20-15-17-21(18-16-20)22(26-23(19-31)25(28)29)13-10-11-14-24(27)30-2;;;;/h15-18,22-23,26,31H,3-14,19H2,1-2H3,(H,28,29);;;;/q;2*+1;2*-1/t22?,23-;;;;/m0..../s1
InChIKeyNWFUWAGNEGPDDG-JUDPIMJGSA-N
XLogP-0.04
TPSA75.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.67
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze disodium;hydride;(2R)-2-[[6-methoxy-1-(4-nonylphenyl)-6-oxohexyl]amino]-3-sulfanylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[4-[1-(diphenylphosphorylamino)hexyl]phenyl]butanoate
CID 139968013
2-(4-nonylphenyl)octanedioic acid
CID 139433835
methyl 4-[4-[1-[(4-bromophenyl)sulfonylamino]heptyl]phenyl]butanoate
CID 23353836
methyl 4-[4-(1-chloropentyl)phenyl]butanoate
CID 10826801
methyl octanoate;2-methyloctanoic acid
CID 160970117
methyl tetracosanoate;2-methyltetracosanoic acid
CID 87375877
1-hexadecyl-4-[1-(4-hexadecylphenyl)hexadecyl]benzene
CID 21436596
(4-hexadecylphenyl) dodecanoate
CID 70230954
methyl 4-[4-(1-chlorobutyl)phenyl]butanoate
CID 10588009
methyl 4-(4-hexylanilino)butanoate
CID 142177665
methyl (E,12R,15S)-12,15-dihydroxydocos-13-enoate
CID 10022931
1,1'-biphenyl;methyl tetradecanoate
CID 175273282

Frequently Asked Questions

What is the IUPAC name of disodium;hydride;(2R)-2-[[6-methoxy-1-(4-nonylphenyl)-6-oxohexyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of disodium;hydride;(2R)-2-[[6-methoxy-1-(4-nonylphenyl)-6-oxohexyl]amino]-3-sulfanylpropanoic acid (CID 173402106) is disodium;hydride;(2R)-2-[[6-methoxy-1-(4-nonylphenyl)-6-oxohexyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for disodium;hydride;(2R)-2-[[6-methoxy-1-(4-nonylphenyl)-6-oxohexyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for disodium;hydride;(2R)-2-[[6-methoxy-1-(4-nonylphenyl)-6-oxohexyl]amino]-3-sulfanylpropanoic acid is CCCCCCCCCc1ccc(C(CCCCC(=O)OC)N[C@@H](CS)C(=O)O)cc1.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;hydride;(2R)-2-[[6-methoxy-1-(4-nonylphenyl)-6-oxohexyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is NWFUWAGNEGPDDG-JUDPIMJGSA-N. The full InChI is InChI=1S/C25H41NO4S.2Na.2H/c1-3-4-5-6-7-8-9-12-20-15-17-21(18-16-20)22(26-23(19-31)25(28)29)13-10-11-14-24(27)30-2;;;;/h15-18,22-23,26,31H,3-14,19H2,1-2H3,(H,28,29);;;;/q;2*+1;2*-1/t22?,23-;;;;/m0..../s1.
What are the key properties of disodium;hydride;(2R)-2-[[6-methoxy-1-(4-nonylphenyl)-6-oxohexyl]amino]-3-sulfanylpropanoic acid?
disodium;hydride;(2R)-2-[[6-methoxy-1-(4-nonylphenyl)-6-oxohexyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 499.67 g/mol, XLogP of -0.04, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;hydride;(2R)-2-[[6-methoxy-1-(4-nonylphenyl)-6-oxohexyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 173402106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).