4-cyano-2-methyl-2-[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]hexanoic acid

C15H26N2O6S — CID 23394734

IUPAC4-cyano-2-methyl-2-[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]hexanoic acid
SMILESCCC(C#N)CC(C)(CCC(=O)NC(C)(C)CS(=O)(=O)O)C(=O)O
InChIInChI=1S/C15H26N2O6S/c1-5-11(9-16)8-15(4,13(19)20)7-6-12(18)17-14(2,3)10-24(21,22)23/h11H,5-8,10H2,1-4H3,(H,17,18)(H,19,20)(H,21,22,23)
InChIKeyVEZYUCBPBQXXCB-UHFFFAOYSA-N
MW362.45 g/mol
LogP1.58
Rot. Bonds10

About 4-cyano-2-methyl-2-[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]hexanoic acid

4-cyano-2-methyl-2-[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]hexanoic acid (PubChem CID 23394734) has the molecular formula C15H26N2O6S and a molecular weight of 362.45 g/mol. Its IUPAC name is 4-cyano-2-methyl-2-[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]hexanoic acid.

Molecular Properties

Compound Name4-cyano-2-methyl-2-[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]hexanoic acid
PubChem CID23394734
Molecular FormulaC15H26N2O6S
Molecular Weight362.45 g/mol
Exact Mass362.15
IUPAC Name4-cyano-2-methyl-2-[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]hexanoic acid
SMILESCCC(C#N)CC(C)(CCC(=O)NC(C)(C)CS(=O)(=O)O)C(=O)O
InChIInChI=1S/C15H26N2O6S/c1-5-11(9-16)8-15(4,13(19)20)7-6-12(18)17-14(2,3)10-24(21,22)23/h11H,5-8,10H2,1-4H3,(H,17,18)(H,19,20)(H,21,22,23)
InChIKeyVEZYUCBPBQXXCB-UHFFFAOYSA-N
XLogP1.58
TPSA144.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-(4-methylpentanoylamino)propane-1-sulfonic acid
CID 147723036
trimethyl-[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]azanium
CID 3097426
2-methyl-2-(3-octadecylsulfanylpropanoylamino)propane-1-sulfonic acid
CID 89264166
2-(3-hexadecylsulfanylpropanoylamino)-2-methylpropane-1-sulfonic acid
CID 20764777
2-methyl-2-(3-octylsulfanylpropanoylamino)propane-1-sulfonic acid
CID 88832156
2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;dihydrate
CID 141386572
2-(2-cyanoprop-2-enoylamino)-2-methylpropane-1-sulfonic acid
CID 54202940
2-[[4-(tert-butylcarbamoyl)-6-hydroxy-2-(2-hydroxybutyl)octanoyl]amino]-2-methylpropane-1-sulfonic acid
CID 58526093
2-methyl-2-[3-[[methyl-[[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropoxy]methyl]amino]methoxy]propanoylamino]propane-1-sulfonic acid
CID 101427005
2-[[4-(2-hydroxyethoxycarbonyl)-2,4-dimethylhexanoyl]amino]-2-methylpropane-1-sulfonic acid
CID 90223739
alumane;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 173293073
2-methyl-2-[[2-methyl-4,6-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]octanoyl]amino]propane-1-sulfonic acid
CID 102423776

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-methyl-2-[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]hexanoic acid?
The IUPAC name of 4-cyano-2-methyl-2-[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]hexanoic acid (CID 23394734) is 4-cyano-2-methyl-2-[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]hexanoic acid.
What is the SMILES notation for 4-cyano-2-methyl-2-[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]hexanoic acid?
The canonical SMILES for 4-cyano-2-methyl-2-[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]hexanoic acid is CCC(C#N)CC(C)(CCC(=O)NC(C)(C)CS(=O)(=O)O)C(=O)O.
What is the InChIKey of 4-cyano-2-methyl-2-[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]hexanoic acid?
The InChIKey is VEZYUCBPBQXXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O6S/c1-5-11(9-16)8-15(4,13(19)20)7-6-12(18)17-14(2,3)10-24(21,22)23/h11H,5-8,10H2,1-4H3,(H,17,18)(H,19,20)(H,21,22,23).
What are the key properties of 4-cyano-2-methyl-2-[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]hexanoic acid?
4-cyano-2-methyl-2-[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]hexanoic acid has a molecular weight of 362.45 g/mol, XLogP of 1.58, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-methyl-2-[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]hexanoic acid is sourced from PubChem (CID 23394734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).