dimethyl (3R)-3-[[(1S)-1-phenylethyl]amino]heptanedioate

C17H25NO4 — CID 11822956

IUPACdimethyl (3R)-3-[[(1S)-1-phenylethyl]amino]heptanedioate
SMILESCOC(=O)CCC[C@H](CC(=O)OC)N[C@@H](C)c1ccccc1
InChIInChI=1S/C17H25NO4/c1-13(14-8-5-4-6-9-14)18-15(12-17(20)22-3)10-7-11-16(19)21-2/h4-6,8-9,13,15,18H,7,10-12H2,1-3H3/t13-,15+/m0/s1
InChIKeyQSEKQWAYZQRIHC-DZGCQCFKSA-N
MW307.39 g/mol
LogP2.61
Rot. Bonds9

About dimethyl (3R)-3-[[(1S)-1-phenylethyl]amino]heptanedioate

dimethyl (3R)-3-[[(1S)-1-phenylethyl]amino]heptanedioate (PubChem CID 11822956) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is dimethyl (3R)-3-[[(1S)-1-phenylethyl]amino]heptanedioate.

Molecular Properties

Compound Namedimethyl (3R)-3-[[(1S)-1-phenylethyl]amino]heptanedioate
PubChem CID11822956
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Namedimethyl (3R)-3-[[(1S)-1-phenylethyl]amino]heptanedioate
SMILESCOC(=O)CCC[C@H](CC(=O)OC)N[C@@H](C)c1ccccc1
InChIInChI=1S/C17H25NO4/c1-13(14-8-5-4-6-9-14)18-15(12-17(20)22-3)10-7-11-16(19)21-2/h4-6,8-9,13,15,18H,7,10-12H2,1-3H3/t13-,15+/m0/s1
InChIKeyQSEKQWAYZQRIHC-DZGCQCFKSA-N
XLogP2.61
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3S)-5-phenyl-3-[[(1R)-1-phenylethyl]amino]pentanoate
CID 70071367
methyl 5,5-diphenylpentanoate
CID 10923549
methyl (5S)-5-hydroxy-5-phenylpentanoate
CID 25209922
propan-2-yl (E,3R)-3-[[(1R)-1-phenylethyl]amino]hept-5-enoate
CID 11358229
methyl 8-hydroxy-8-phenyloctanoate
CID 139616789
methyl 5-anilino-5-phenylpentanoate
CID 11818425
ethyl-(5-methoxy-5-oxo-1-phenylpentyl)-propan-2-ylsulfanium
CID 140759653
(4-methoxy-4-oxobutyl)-triphenylphosphanium
CID 11015715
methyl 8-methoxy-8-phenyloctanoate
CID 170851952
3-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 63868252
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
methyl 7-amino-7-phenylheptanoate
CID 139616773

Frequently Asked Questions

What is the IUPAC name of dimethyl (3R)-3-[[(1S)-1-phenylethyl]amino]heptanedioate?
The IUPAC name of dimethyl (3R)-3-[[(1S)-1-phenylethyl]amino]heptanedioate (CID 11822956) is dimethyl (3R)-3-[[(1S)-1-phenylethyl]amino]heptanedioate.
What is the SMILES notation for dimethyl (3R)-3-[[(1S)-1-phenylethyl]amino]heptanedioate?
The canonical SMILES for dimethyl (3R)-3-[[(1S)-1-phenylethyl]amino]heptanedioate is COC(=O)CCC[C@H](CC(=O)OC)N[C@@H](C)c1ccccc1.
What is the InChIKey of dimethyl (3R)-3-[[(1S)-1-phenylethyl]amino]heptanedioate?
The InChIKey is QSEKQWAYZQRIHC-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H25NO4/c1-13(14-8-5-4-6-9-14)18-15(12-17(20)22-3)10-7-11-16(19)21-2/h4-6,8-9,13,15,18H,7,10-12H2,1-3H3/t13-,15+/m0/s1.
What are the key properties of dimethyl (3R)-3-[[(1S)-1-phenylethyl]amino]heptanedioate?
dimethyl (3R)-3-[[(1S)-1-phenylethyl]amino]heptanedioate has a molecular weight of 307.39 g/mol, XLogP of 2.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3R)-3-[[(1S)-1-phenylethyl]amino]heptanedioate is sourced from PubChem (CID 11822956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).