dicyclohexyl 2-aminobutanedioate chloride

C16H27ClNO4- — CID 53312802

IUPACdicyclohexyl 2-aminobutanedioate chloride
SMILESNC(CC(=O)OC1CCCCC1)C(=O)OC1CCCCC1.[Cl-]
InChIInChI=1S/C16H27NO4.ClH/c17-14(16(19)21-13-9-5-2-6-10-13)11-15(18)20-12-7-3-1-4-8-12;/h12-14H,1-11,17H2;1H/p-1
InChIKeyPBKHPBAIBQLFSM-UHFFFAOYSA-M
MW332.85 g/mol
LogP-0.54
Rot. Bonds5

About dicyclohexyl 2-aminobutanedioate chloride

dicyclohexyl 2-aminobutanedioate chloride (PubChem CID 53312802) has the molecular formula C16H27ClNO4- and a molecular weight of 332.85 g/mol. Its IUPAC name is dicyclohexyl 2-aminobutanedioate chloride.

Molecular Properties

Compound Namedicyclohexyl 2-aminobutanedioate chloride
PubChem CID53312802
Molecular FormulaC16H27ClNO4-
Molecular Weight332.85 g/mol
Exact Mass332.16
IUPAC Namedicyclohexyl 2-aminobutanedioate chloride
SMILESNC(CC(=O)OC1CCCCC1)C(=O)OC1CCCCC1.[Cl-]
InChIInChI=1S/C16H27NO4.ClH/c17-14(16(19)21-13-9-5-2-6-10-13)11-15(18)20-12-7-3-1-4-8-12;/h12-14H,1-11,17H2;1H/p-1
InChIKeyPBKHPBAIBQLFSM-UHFFFAOYSA-M
XLogP-0.54
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.85
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cyclohexyl (3S)-3,4-diamino-4-oxobutanoate
CID 101247028
tetracyclohexyl butane-1,2,3,4-tetracarboxylate
CID 91735158
cyclohexyl 2,4-diamino-4-oxobutanoate
CID 22005850
cyclopentyl 2-amino-3-hydroxypropanoate
CID 61279213
cycloheptyl (2R)-2-amino-4-methylpentanoate
CID 78976122
cyclopentyl 2-aminobutanoate;hydrochloride
CID 175315314
cyclohexyl 3-chlorobutanoate
CID 19736706
cyclopentyl 2-aminobutanoate;molecular hydrogen
CID 143574438
cyclopentyl 2-aminopentanoate
CID 61278203
cyclopentyl (2S)-2-amino-3-methoxypropanoate
CID 122538889
cyclopentyl 4-hydroxy-3-(hydroxymethyl)butanoate
CID 156726795
cyclohexyl 3-cyclohexylbutanoate
CID 129263985

Frequently Asked Questions

What is the IUPAC name of dicyclohexyl 2-aminobutanedioate chloride?
The IUPAC name of dicyclohexyl 2-aminobutanedioate chloride (CID 53312802) is dicyclohexyl 2-aminobutanedioate chloride.
What is the SMILES notation for dicyclohexyl 2-aminobutanedioate chloride?
The canonical SMILES for dicyclohexyl 2-aminobutanedioate chloride is NC(CC(=O)OC1CCCCC1)C(=O)OC1CCCCC1.[Cl-].
What is the InChIKey of dicyclohexyl 2-aminobutanedioate chloride?
The InChIKey is PBKHPBAIBQLFSM-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H27NO4.ClH/c17-14(16(19)21-13-9-5-2-6-10-13)11-15(18)20-12-7-3-1-4-8-12;/h12-14H,1-11,17H2;1H/p-1.
What are the key properties of dicyclohexyl 2-aminobutanedioate chloride?
dicyclohexyl 2-aminobutanedioate chloride has a molecular weight of 332.85 g/mol, XLogP of -0.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl 2-aminobutanedioate chloride is sourced from PubChem (CID 53312802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).