disodium;(2S)-2-[[(1S)-1-carboxylato-2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoate

C19H21Cl2N3Na2O4 — CID 53340876

IUPACdisodium;(2S)-2-[[(1S)-1-carboxylato-2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](N[C@@H](Cc1cncn1Cc1cc(Cl)cc(Cl)c1)C(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C19H23Cl2N3O4.2Na/c1-11(2)3-16(18(25)26)23-17(19(27)28)7-15-8-22-10-24(15)9-12-4-13(20)6-14(21)5-12;;/h4-6,8,10-11,16-17,23H,3,7,9H2,1-2H3,(H,25,26)(H,27,28);;/q;2*+1/p-2/t16-,17-;;/m0../s1
InChIKeyIPWUFTSXOGIJFE-SZKOKKDDSA-L
MW472.28 g/mol
LogP-5.34
Rot. Bonds10

About disodium;(2S)-2-[[(1S)-1-carboxylato-2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoate

disodium;(2S)-2-[[(1S)-1-carboxylato-2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoate (PubChem CID 53340876) has the molecular formula C19H21Cl2N3Na2O4 and a molecular weight of 472.28 g/mol. Its IUPAC name is disodium;(2S)-2-[[(1S)-1-carboxylato-2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namedisodium;(2S)-2-[[(1S)-1-carboxylato-2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoate
PubChem CID53340876
Molecular FormulaC19H21Cl2N3Na2O4
Molecular Weight472.28 g/mol
Exact Mass471.07
IUPAC Namedisodium;(2S)-2-[[(1S)-1-carboxylato-2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](N[C@@H](Cc1cncn1Cc1cc(Cl)cc(Cl)c1)C(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C19H23Cl2N3O4.2Na/c1-11(2)3-16(18(25)26)23-17(19(27)28)7-15-8-22-10-24(15)9-12-4-13(20)6-14(21)5-12;;/h4-6,8,10-11,16-17,23H,3,7,9H2,1-2H3,(H,25,26)(H,27,28);;/q;2*+1/p-2/t16-,17-;;/m0../s1
InChIKeyIPWUFTSXOGIJFE-SZKOKKDDSA-L
XLogP-5.34
TPSA110.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.28
LogP ≤ 5-5.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of disodium;(2S)-2-[[(1S)-1-carboxylato-2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoate?
The IUPAC name of disodium;(2S)-2-[[(1S)-1-carboxylato-2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoate (CID 53340876) is disodium;(2S)-2-[[(1S)-1-carboxylato-2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoate.
What is the SMILES notation for disodium;(2S)-2-[[(1S)-1-carboxylato-2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoate?
The canonical SMILES for disodium;(2S)-2-[[(1S)-1-carboxylato-2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoate is CC(C)C[C@H](N[C@@H](Cc1cncn1Cc1cc(Cl)cc(Cl)c1)C(=O)[O-])C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;(2S)-2-[[(1S)-1-carboxylato-2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoate?
The InChIKey is IPWUFTSXOGIJFE-SZKOKKDDSA-L. The full InChI is InChI=1S/C19H23Cl2N3O4.2Na/c1-11(2)3-16(18(25)26)23-17(19(27)28)7-15-8-22-10-24(15)9-12-4-13(20)6-14(21)5-12;;/h4-6,8,10-11,16-17,23H,3,7,9H2,1-2H3,(H,25,26)(H,27,28);;/q;2*+1/p-2/t16-,17-;;/m0../s1.
What are the key properties of disodium;(2S)-2-[[(1S)-1-carboxylato-2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoate?
disodium;(2S)-2-[[(1S)-1-carboxylato-2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoate has a molecular weight of 472.28 g/mol, XLogP of -5.34, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2S)-2-[[(1S)-1-carboxylato-2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoate is sourced from PubChem (CID 53340876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).