dicyclohexylazanium;(4S)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate

C26H40N2O6 — CID 53487170

IUPACdicyclohexylazanium;(4S)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
SMILESC1CCC([NH2+]C2CCCCC2)CC1.COC(=O)[C@H](CCC(=O)[O-])NC(=O)OCc1ccccc1
InChIInChI=1S/C14H17NO6.C12H23N/c1-20-13(18)11(7-8-12(16)17)15-14(19)21-9-10-5-3-2-4-6-10;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h2-6,11H,7-9H2,1H3,(H,15,19)(H,16,17);11-13H,1-10H2/t11-;/m0./s1
InChIKeyBRRFRNXPAYUOHB-MERQFXBCSA-N
MW476.61 g/mol
LogP2.20
Rot. Bonds9

About dicyclohexylazanium;(4S)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate

dicyclohexylazanium;(4S)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 53487170) has the molecular formula C26H40N2O6 and a molecular weight of 476.61 g/mol. Its IUPAC name is dicyclohexylazanium;(4S)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Namedicyclohexylazanium;(4S)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
PubChem CID53487170
Molecular FormulaC26H40N2O6
Molecular Weight476.61 g/mol
Exact Mass476.29
IUPAC Namedicyclohexylazanium;(4S)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
SMILESC1CCC([NH2+]C2CCCCC2)CC1.COC(=O)[C@H](CCC(=O)[O-])NC(=O)OCc1ccccc1
InChIInChI=1S/C14H17NO6.C12H23N/c1-20-13(18)11(7-8-12(16)17)15-14(19)21-9-10-5-3-2-4-6-10;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h2-6,11H,7-9H2,1H3,(H,15,19)(H,16,17);11-13H,1-10H2/t11-;/m0./s1
InChIKeyBRRFRNXPAYUOHB-MERQFXBCSA-N
XLogP2.20
TPSA121.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-5-oxo-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 15382400
methyl (2R)-3-cyclopentyloxy-2-(phenylmethoxycarbonylamino)propanoate
CID 169233072
methyl (2R)-5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 66909168
benzyl (2S)-5-(cyclopropylamino)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 155726369
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
methyl (2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoate
CID 11312025
methyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130148530
methyl 4-cyano-2-(phenylmethoxycarbonylamino)butanoate
CID 14112976
methyl 5-hydroxy-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 166446758
methyl 4-methylsulfinyl-2-(phenylmethoxycarbonylamino)butanoate
CID 13247012
N-cyclohexylcyclohexanamine;(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 133126490

Frequently Asked Questions

What is the IUPAC name of dicyclohexylazanium;(4S)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of dicyclohexylazanium;(4S)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate (CID 53487170) is dicyclohexylazanium;(4S)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for dicyclohexylazanium;(4S)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for dicyclohexylazanium;(4S)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate is C1CCC([NH2+]C2CCCCC2)CC1.COC(=O)[C@H](CCC(=O)[O-])NC(=O)OCc1ccccc1.
What is the InChIKey of dicyclohexylazanium;(4S)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is BRRFRNXPAYUOHB-MERQFXBCSA-N. The full InChI is InChI=1S/C14H17NO6.C12H23N/c1-20-13(18)11(7-8-12(16)17)15-14(19)21-9-10-5-3-2-4-6-10;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h2-6,11H,7-9H2,1H3,(H,15,19)(H,16,17);11-13H,1-10H2/t11-;/m0./s1.
What are the key properties of dicyclohexylazanium;(4S)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
dicyclohexylazanium;(4S)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 476.61 g/mol, XLogP of 2.20, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexylazanium;(4S)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 53487170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).