ethyl (5R)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate

C19H27NO5 — CID 118184137

IUPACethyl (5R)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate
SMILESCCOC(=O)C(C)CC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C19H27NO5/c1-5-24-18(22)14(4)11-16(21)17(13(2)3)20-19(23)25-12-15-9-7-6-8-10-15/h6-10,13-14,17H,5,11-12H2,1-4H3,(H,20,23)/t14?,17-/m1/s1
InChIKeyYVCNNXOZAYDTGB-FBMWCMRBSA-N
MW349.43 g/mol
LogP3.10
Rot. Bonds9

About ethyl (5R)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate

ethyl (5R)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate (PubChem CID 118184137) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is ethyl (5R)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate.

Molecular Properties

Compound Nameethyl (5R)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate
PubChem CID118184137
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Nameethyl (5R)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate
SMILESCCOC(=O)C(C)CC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C19H27NO5/c1-5-24-18(22)14(4)11-16(21)17(13(2)3)20-19(23)25-12-15-9-7-6-8-10-15/h6-10,13-14,17H,5,11-12H2,1-4H3,(H,20,23)/t14?,17-/m1/s1
InChIKeyYVCNNXOZAYDTGB-FBMWCMRBSA-N
XLogP3.10
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
ethyl (2S)-3,3-difluoro-2-(phenylmethoxycarbonylamino)propanoate
CID 101131913
(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]hexanoic acid
CID 10737503
3-oxo-5-(phenylmethoxycarbonylamino)-2-propan-2-ylhexanedioic acid
CID 91066974
ethyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 54226118
(2S)-2-(phenylmethoxycarbonylamino)-3-propan-2-ylbutanedioic acid
CID 57299985
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
ethyl (2S)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 15384115
tert-butyl 5-methyl-3-oxo-4-(phenylmethoxycarbonylamino)hexanoate
CID 21219327

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate?
The IUPAC name of ethyl (5R)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate (CID 118184137) is ethyl (5R)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate.
What is the SMILES notation for ethyl (5R)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate?
The canonical SMILES for ethyl (5R)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate is CCOC(=O)C(C)CC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of ethyl (5R)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate?
The InChIKey is YVCNNXOZAYDTGB-FBMWCMRBSA-N. The full InChI is InChI=1S/C19H27NO5/c1-5-24-18(22)14(4)11-16(21)17(13(2)3)20-19(23)25-12-15-9-7-6-8-10-15/h6-10,13-14,17H,5,11-12H2,1-4H3,(H,20,23)/t14?,17-/m1/s1.
What are the key properties of ethyl (5R)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate?
ethyl (5R)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate has a molecular weight of 349.43 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate is sourced from PubChem (CID 118184137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).