sodium 2-(4-chlorophenyl)-4-(2,2-diethoxypropanoyloxymethoxycarbonylamino)butanoate

C19H25ClNNaO8 — CID 66753701

IUPACsodium 2-(4-chlorophenyl)-4-(2,2-diethoxypropanoyloxymethoxycarbonylamino)butanoate
SMILESCCOC(C)(OCC)C(=O)OCOC(=O)NCCC(C(=O)[O-])c1ccc(Cl)cc1.[Na+]
InChIInChI=1S/C19H26ClNO8.Na/c1-4-28-19(3,29-5-2)17(24)26-12-27-18(25)21-11-10-15(16(22)23)13-6-8-14(20)9-7-13;/h6-9,15H,4-5,10-12H2,1-3H3,(H,21,25)(H,22,23);/q;+1/p-1
InChIKeyGKZSNNWTUADHLG-UHFFFAOYSA-M
MW453.85 g/mol
LogP-1.42
Rot. Bonds12

About sodium 2-(4-chlorophenyl)-4-(2,2-diethoxypropanoyloxymethoxycarbonylamino)butanoate

sodium 2-(4-chlorophenyl)-4-(2,2-diethoxypropanoyloxymethoxycarbonylamino)butanoate (PubChem CID 66753701) has the molecular formula C19H25ClNNaO8 and a molecular weight of 453.85 g/mol. Its IUPAC name is sodium 2-(4-chlorophenyl)-4-(2,2-diethoxypropanoyloxymethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namesodium 2-(4-chlorophenyl)-4-(2,2-diethoxypropanoyloxymethoxycarbonylamino)butanoate
PubChem CID66753701
Molecular FormulaC19H25ClNNaO8
Molecular Weight453.85 g/mol
Exact Mass453.12
IUPAC Namesodium 2-(4-chlorophenyl)-4-(2,2-diethoxypropanoyloxymethoxycarbonylamino)butanoate
SMILESCCOC(C)(OCC)C(=O)OCOC(=O)NCCC(C(=O)[O-])c1ccc(Cl)cc1.[Na+]
InChIInChI=1S/C19H26ClNO8.Na/c1-4-28-19(3,29-5-2)17(24)26-12-27-18(25)21-11-10-15(16(22)23)13-6-8-14(20)9-7-13;/h6-9,15H,4-5,10-12H2,1-3H3,(H,21,25)(H,22,23);/q;+1/p-1
InChIKeyGKZSNNWTUADHLG-UHFFFAOYSA-M
XLogP-1.42
TPSA123.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.85
LogP ≤ 5-1.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-4-(2,2-diethoxypropanoyloxymethoxycarbonylamino)butanoic acid
CID 66753702
sodium 2-(4-chlorophenyl)-4-(furan-2-carbonyloxymethoxycarbonylamino)butanoate
CID 66753505
sodium 2-(4-chlorophenyl)-4-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]butanoate
CID 23701727
sodium 2-(4-chlorophenyl)-4-(3-phenylprop-2-enoyloxymethoxycarbonylamino)butanoate
CID 66842374
4-(acetyloxymethoxycarbonylamino)-2-(4-chlorophenyl)butanoic acid
CID 66752917
[(2S)-2-(4-chlorophenyl)propyl]carbamoyloxymethyl 2,2-dimethylpropanoate
CID 173052776
sodium 2-(4-chlorophenyl)-4-[1-(cyclohexanecarbonyloxy)butoxycarbonylamino]butanoate
CID 66753563
sodium 4-[[butanoyloxy(cyclohexyl)methoxy]carbonylamino]-2-(4-chlorophenyl)butanoate
CID 66753476
2-(4-chlorophenyl)-4-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]butanoic acid
CID 66754617
sodium 2-(4-chlorophenyl)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 69223000
sodium 4-(acetyloxymethoxycarbonylamino)-4-(4-chlorophenyl)butanoate
CID 66752918
tert-butyl N-[(3S)-3-(4-chlorophenyl)-3-methoxypropyl]carbamate
CID 153329637

Frequently Asked Questions

What is the IUPAC name of sodium 2-(4-chlorophenyl)-4-(2,2-diethoxypropanoyloxymethoxycarbonylamino)butanoate?
The IUPAC name of sodium 2-(4-chlorophenyl)-4-(2,2-diethoxypropanoyloxymethoxycarbonylamino)butanoate (CID 66753701) is sodium 2-(4-chlorophenyl)-4-(2,2-diethoxypropanoyloxymethoxycarbonylamino)butanoate.
What is the SMILES notation for sodium 2-(4-chlorophenyl)-4-(2,2-diethoxypropanoyloxymethoxycarbonylamino)butanoate?
The canonical SMILES for sodium 2-(4-chlorophenyl)-4-(2,2-diethoxypropanoyloxymethoxycarbonylamino)butanoate is CCOC(C)(OCC)C(=O)OCOC(=O)NCCC(C(=O)[O-])c1ccc(Cl)cc1.[Na+].
What is the InChIKey of sodium 2-(4-chlorophenyl)-4-(2,2-diethoxypropanoyloxymethoxycarbonylamino)butanoate?
The InChIKey is GKZSNNWTUADHLG-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H26ClNO8.Na/c1-4-28-19(3,29-5-2)17(24)26-12-27-18(25)21-11-10-15(16(22)23)13-6-8-14(20)9-7-13;/h6-9,15H,4-5,10-12H2,1-3H3,(H,21,25)(H,22,23);/q;+1/p-1.
What are the key properties of sodium 2-(4-chlorophenyl)-4-(2,2-diethoxypropanoyloxymethoxycarbonylamino)butanoate?
sodium 2-(4-chlorophenyl)-4-(2,2-diethoxypropanoyloxymethoxycarbonylamino)butanoate has a molecular weight of 453.85 g/mol, XLogP of -1.42, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(4-chlorophenyl)-4-(2,2-diethoxypropanoyloxymethoxycarbonylamino)butanoate is sourced from PubChem (CID 66753701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).