lithium carbamimidoyl-[3-[4-[(2S)-2-carboxy-2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]phenoxy]propoxy]azanide

C21H27LiN4O6S — CID 142012442

IUPAClithium carbamimidoyl-[3-[4-[(2S)-2-carboxy-2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]phenoxy]propoxy]azanide
SMILES[H]/N=C(\N)[N-]OCCCOc1ccc(C[C@H](NS(=O)(=O)c2cc(C)ccc2C)C(=O)O)cc1.[Li+]
InChIInChI=1S/C21H28N4O6S.Li/c1-14-4-5-15(2)19(12-14)32(28,29)25-18(20(26)27)13-16-6-8-17(9-7-16)30-10-3-11-31-24-21(22)23;/h4-9,12,18,25H,3,10-11,13H2,1-2H3,(H5,22,23,24,26,27);/q;+1/p-1/t18-;/m0./s1
InChIKeyZGYALDPYTXPENQ-FERBBOLQSA-M
MW470.48 g/mol
LogP-0.75
Rot. Bonds12

About lithium carbamimidoyl-[3-[4-[(2S)-2-carboxy-2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]phenoxy]propoxy]azanide

lithium carbamimidoyl-[3-[4-[(2S)-2-carboxy-2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]phenoxy]propoxy]azanide (PubChem CID 142012442) has the molecular formula C21H27LiN4O6S and a molecular weight of 470.48 g/mol. Its IUPAC name is lithium carbamimidoyl-[3-[4-[(2S)-2-carboxy-2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]phenoxy]propoxy]azanide.

Molecular Properties

Compound Namelithium carbamimidoyl-[3-[4-[(2S)-2-carboxy-2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]phenoxy]propoxy]azanide
PubChem CID142012442
Molecular FormulaC21H27LiN4O6S
Molecular Weight470.48 g/mol
Exact Mass470.18
IUPAC Namelithium carbamimidoyl-[3-[4-[(2S)-2-carboxy-2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]phenoxy]propoxy]azanide
SMILES[H]/N=C(\N)[N-]OCCCOc1ccc(C[C@H](NS(=O)(=O)c2cc(C)ccc2C)C(=O)O)cc1.[Li+]
InChIInChI=1S/C21H28N4O6S.Li/c1-14-4-5-15(2)19(12-14)32(28,29)25-18(20(26)27)13-16-6-8-17(9-7-16)30-10-3-11-31-24-21(22)23;/h4-9,12,18,25H,3,10-11,13H2,1-2H3,(H5,22,23,24,26,27);/q;+1/p-1/t18-;/m0./s1
InChIKeyZGYALDPYTXPENQ-FERBBOLQSA-M
XLogP-0.75
TPSA165.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 5-0.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,5-dimethylphenyl)sulfonylamino]propanoic acid
CID 57258256
(2R)-4-amino-2-[(2,5-dimethylphenyl)sulfonylamino]-4-oxobutanoic acid
CID 28828841
4-amino-2-[(2,5-dimethylphenyl)sulfonylamino]-4-oxobutanoic acid
CID 43084160
3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,5-dichlorophenyl)sulfonylamino]propanoic acid
CID 18322491
2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid
CID 18322448
2-[(2-bromophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid
CID 18322523
(2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-2-phenylacetamide
CID 41332371
(2R)-3-[4-(4-aminobutoxy)phenyl]-2-(butylsulfonylamino)propanoic acid
CID 59925525
2-[(3-chlorophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid
CID 18322476
2-[(4-bromo-2-chloro-6-ethylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid
CID 22946565
(2S)-3-(4-hydroxyphenyl)-2-[(2-methylphenyl)sulfonylamino]propanoic acid
CID 69341011
(2R)-3-hydroxy-2-[(2-methoxy-5-methylphenyl)sulfonylamino]propanoic acid
CID 80751486

Frequently Asked Questions

What is the IUPAC name of lithium carbamimidoyl-[3-[4-[(2S)-2-carboxy-2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]phenoxy]propoxy]azanide?
The IUPAC name of lithium carbamimidoyl-[3-[4-[(2S)-2-carboxy-2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]phenoxy]propoxy]azanide (CID 142012442) is lithium carbamimidoyl-[3-[4-[(2S)-2-carboxy-2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]phenoxy]propoxy]azanide.
What is the SMILES notation for lithium carbamimidoyl-[3-[4-[(2S)-2-carboxy-2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]phenoxy]propoxy]azanide?
The canonical SMILES for lithium carbamimidoyl-[3-[4-[(2S)-2-carboxy-2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]phenoxy]propoxy]azanide is [H]/N=C(\N)[N-]OCCCOc1ccc(C[C@H](NS(=O)(=O)c2cc(C)ccc2C)C(=O)O)cc1.[Li+].
What is the InChIKey of lithium carbamimidoyl-[3-[4-[(2S)-2-carboxy-2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]phenoxy]propoxy]azanide?
The InChIKey is ZGYALDPYTXPENQ-FERBBOLQSA-M. The full InChI is InChI=1S/C21H28N4O6S.Li/c1-14-4-5-15(2)19(12-14)32(28,29)25-18(20(26)27)13-16-6-8-17(9-7-16)30-10-3-11-31-24-21(22)23;/h4-9,12,18,25H,3,10-11,13H2,1-2H3,(H5,22,23,24,26,27);/q;+1/p-1/t18-;/m0./s1.
What are the key properties of lithium carbamimidoyl-[3-[4-[(2S)-2-carboxy-2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]phenoxy]propoxy]azanide?
lithium carbamimidoyl-[3-[4-[(2S)-2-carboxy-2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]phenoxy]propoxy]azanide has a molecular weight of 470.48 g/mol, XLogP of -0.75, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium carbamimidoyl-[3-[4-[(2S)-2-carboxy-2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]phenoxy]propoxy]azanide is sourced from PubChem (CID 142012442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).