sodium 3-[[4-(carboxymethyl)-2,3,3-trimethyl-5-oxo-5-(propan-2-ylamino)pentan-2-yl]carbamoyl]-4,4-dimethylpentanoate

C21H37N2NaO6 — CID 145142982

IUPACsodium 3-[[4-(carboxymethyl)-2,3,3-trimethyl-5-oxo-5-(propan-2-ylamino)pentan-2-yl]carbamoyl]-4,4-dimethylpentanoate
SMILESCC(C)NC(=O)C(CC(=O)O)C(C)(C)C(C)(C)NC(=O)C(CC(=O)[O-])C(C)(C)C.[Na+]
InChIInChI=1S/C21H38N2O6.Na/c1-12(2)22-17(28)14(11-16(26)27)20(6,7)21(8,9)23-18(29)13(10-15(24)25)19(3,4)5;/h12-14H,10-11H2,1-9H3,(H,22,28)(H,23,29)(H,24,25)(H,26,27);/q;+1/p-1
InChIKeyISOWETOPGPLKNF-UHFFFAOYSA-M
MW436.53 g/mol
LogP-1.67
Rot. Bonds10

About sodium 3-[[4-(carboxymethyl)-2,3,3-trimethyl-5-oxo-5-(propan-2-ylamino)pentan-2-yl]carbamoyl]-4,4-dimethylpentanoate

sodium 3-[[4-(carboxymethyl)-2,3,3-trimethyl-5-oxo-5-(propan-2-ylamino)pentan-2-yl]carbamoyl]-4,4-dimethylpentanoate (PubChem CID 145142982) has the molecular formula C21H37N2NaO6 and a molecular weight of 436.53 g/mol. Its IUPAC name is sodium 3-[[4-(carboxymethyl)-2,3,3-trimethyl-5-oxo-5-(propan-2-ylamino)pentan-2-yl]carbamoyl]-4,4-dimethylpentanoate.

Molecular Properties

Compound Namesodium 3-[[4-(carboxymethyl)-2,3,3-trimethyl-5-oxo-5-(propan-2-ylamino)pentan-2-yl]carbamoyl]-4,4-dimethylpentanoate
PubChem CID145142982
Molecular FormulaC21H37N2NaO6
Molecular Weight436.53 g/mol
Exact Mass436.25
IUPAC Namesodium 3-[[4-(carboxymethyl)-2,3,3-trimethyl-5-oxo-5-(propan-2-ylamino)pentan-2-yl]carbamoyl]-4,4-dimethylpentanoate
SMILESCC(C)NC(=O)C(CC(=O)O)C(C)(C)C(C)(C)NC(=O)C(CC(=O)[O-])C(C)(C)C.[Na+]
InChIInChI=1S/C21H38N2O6.Na/c1-12(2)22-17(28)14(11-16(26)27)20(6,7)21(8,9)23-18(29)13(10-15(24)25)19(3,4)5;/h12-14H,10-11H2,1-9H3,(H,22,28)(H,23,29)(H,24,25)(H,26,27);/q;+1/p-1
InChIKeyISOWETOPGPLKNF-UHFFFAOYSA-M
XLogP-1.67
TPSA135.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 5-1.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4,4-dimethyl-3-(methylcarbamoyl)pentanoic acid
CID 147876224
2-tert-butyl-N-propan-2-ylhexanamide
CID 21366386
3-(2,3,3-trimethylbutanoylamino)butanoic acid
CID 119347954
4,4-dimethyl-3-[[2-[[(2S)-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pentanoic acid
CID 171718847
2,2,3-trimethyl-4-oxo-4-(propan-2-ylamino)butanoic acid
CID 58462322
2-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]acetic acid
CID 43466197
3-tert-butyl-6,6-dimethyl-4-oxoheptanoic acid
CID 158829746
3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]butanoic acid
CID 61161578
3-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfinylpropanoic acid
CID 55029169
2-methyl-4-oxo-N-propan-2-ylpentanamide
CID 88915731
(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]butanedioate
CID 7009607
sodium (3S)-4-hydroxy-3-methylbutanoate
CID 174528120

Frequently Asked Questions

What is the IUPAC name of sodium 3-[[4-(carboxymethyl)-2,3,3-trimethyl-5-oxo-5-(propan-2-ylamino)pentan-2-yl]carbamoyl]-4,4-dimethylpentanoate?
The IUPAC name of sodium 3-[[4-(carboxymethyl)-2,3,3-trimethyl-5-oxo-5-(propan-2-ylamino)pentan-2-yl]carbamoyl]-4,4-dimethylpentanoate (CID 145142982) is sodium 3-[[4-(carboxymethyl)-2,3,3-trimethyl-5-oxo-5-(propan-2-ylamino)pentan-2-yl]carbamoyl]-4,4-dimethylpentanoate.
What is the SMILES notation for sodium 3-[[4-(carboxymethyl)-2,3,3-trimethyl-5-oxo-5-(propan-2-ylamino)pentan-2-yl]carbamoyl]-4,4-dimethylpentanoate?
The canonical SMILES for sodium 3-[[4-(carboxymethyl)-2,3,3-trimethyl-5-oxo-5-(propan-2-ylamino)pentan-2-yl]carbamoyl]-4,4-dimethylpentanoate is CC(C)NC(=O)C(CC(=O)O)C(C)(C)C(C)(C)NC(=O)C(CC(=O)[O-])C(C)(C)C.[Na+].
What is the InChIKey of sodium 3-[[4-(carboxymethyl)-2,3,3-trimethyl-5-oxo-5-(propan-2-ylamino)pentan-2-yl]carbamoyl]-4,4-dimethylpentanoate?
The InChIKey is ISOWETOPGPLKNF-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H38N2O6.Na/c1-12(2)22-17(28)14(11-16(26)27)20(6,7)21(8,9)23-18(29)13(10-15(24)25)19(3,4)5;/h12-14H,10-11H2,1-9H3,(H,22,28)(H,23,29)(H,24,25)(H,26,27);/q;+1/p-1.
What are the key properties of sodium 3-[[4-(carboxymethyl)-2,3,3-trimethyl-5-oxo-5-(propan-2-ylamino)pentan-2-yl]carbamoyl]-4,4-dimethylpentanoate?
sodium 3-[[4-(carboxymethyl)-2,3,3-trimethyl-5-oxo-5-(propan-2-ylamino)pentan-2-yl]carbamoyl]-4,4-dimethylpentanoate has a molecular weight of 436.53 g/mol, XLogP of -1.67, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[[4-(carboxymethyl)-2,3,3-trimethyl-5-oxo-5-(propan-2-ylamino)pentan-2-yl]carbamoyl]-4,4-dimethylpentanoate is sourced from PubChem (CID 145142982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).