ethyl (3S,4R)-5-[di(propan-2-yl)amino]-3,4-dimethyl-5-oxopentanoate

C15H29NO3 — CID 134905505

IUPACethyl (3S,4R)-5-[di(propan-2-yl)amino]-3,4-dimethyl-5-oxopentanoate
SMILESCCOC(=O)C[C@H](C)[C@@H](C)C(=O)N(C(C)C)C(C)C
InChIInChI=1S/C15H29NO3/c1-8-19-14(17)9-12(6)13(7)15(18)16(10(2)3)11(4)5/h10-13H,8-9H2,1-7H3/t12-,13+/m0/s1
InChIKeyIBQWMEHWGJCJAL-QWHCGFSZSA-N
MW271.40 g/mol
LogP2.86
Rot. Bonds7

About ethyl (3S,4R)-5-[di(propan-2-yl)amino]-3,4-dimethyl-5-oxopentanoate

ethyl (3S,4R)-5-[di(propan-2-yl)amino]-3,4-dimethyl-5-oxopentanoate (PubChem CID 134905505) has the molecular formula C15H29NO3 and a molecular weight of 271.40 g/mol. Its IUPAC name is ethyl (3S,4R)-5-[di(propan-2-yl)amino]-3,4-dimethyl-5-oxopentanoate.

Molecular Properties

Compound Nameethyl (3S,4R)-5-[di(propan-2-yl)amino]-3,4-dimethyl-5-oxopentanoate
PubChem CID134905505
Molecular FormulaC15H29NO3
Molecular Weight271.40 g/mol
Exact Mass271.21
IUPAC Nameethyl (3S,4R)-5-[di(propan-2-yl)amino]-3,4-dimethyl-5-oxopentanoate
SMILESCCOC(=O)C[C@H](C)[C@@H](C)C(=O)N(C(C)C)C(C)C
InChIInChI=1S/C15H29NO3/c1-8-19-14(17)9-12(6)13(7)15(18)16(10(2)3)11(4)5/h10-13H,8-9H2,1-7H3/t12-,13+/m0/s1
InChIKeyIBQWMEHWGJCJAL-QWHCGFSZSA-N
XLogP2.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 6-amino-3,4-dimethyl-6-oxohexanoate
CID 59188853
ethyl 3-(dimethylamino)butanoate
CID 3020377
ethyl (3R)-3-chlorosulfonylbutanoate
CID 124537429
ethyl 3-[hydroxy(methyl)amino]butanoate
CID 131856293
ethyl (3S)-3-methylsulfanylbutanoate
CID 76961471
ethyl (3R)-3-methylpentanoate
CID 7567160
ethyl 2-[(3-amino-2-methylbutanoyl)-propan-2-ylamino]acetate
CID 113416241
diethyl 2-ethyl-3-methylpentanedioate
CID 13403909
diethyl 3-hydroxy-2-methylpentanedioate
CID 22022909
ethyl (3R)-3-methyl-4-oxopentanoate
CID 14870757
ethyl (4S)-3,4-dihydroxypentanoate
CID 156690497
ethyl 3-[(4-ethoxy-4-oxobutan-2-yl)amino]butanoate
CID 121011286

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-5-[di(propan-2-yl)amino]-3,4-dimethyl-5-oxopentanoate?
The IUPAC name of ethyl (3S,4R)-5-[di(propan-2-yl)amino]-3,4-dimethyl-5-oxopentanoate (CID 134905505) is ethyl (3S,4R)-5-[di(propan-2-yl)amino]-3,4-dimethyl-5-oxopentanoate.
What is the SMILES notation for ethyl (3S,4R)-5-[di(propan-2-yl)amino]-3,4-dimethyl-5-oxopentanoate?
The canonical SMILES for ethyl (3S,4R)-5-[di(propan-2-yl)amino]-3,4-dimethyl-5-oxopentanoate is CCOC(=O)C[C@H](C)[C@@H](C)C(=O)N(C(C)C)C(C)C.
What is the InChIKey of ethyl (3S,4R)-5-[di(propan-2-yl)amino]-3,4-dimethyl-5-oxopentanoate?
The InChIKey is IBQWMEHWGJCJAL-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H29NO3/c1-8-19-14(17)9-12(6)13(7)15(18)16(10(2)3)11(4)5/h10-13H,8-9H2,1-7H3/t12-,13+/m0/s1.
What are the key properties of ethyl (3S,4R)-5-[di(propan-2-yl)amino]-3,4-dimethyl-5-oxopentanoate?
ethyl (3S,4R)-5-[di(propan-2-yl)amino]-3,4-dimethyl-5-oxopentanoate has a molecular weight of 271.40 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-5-[di(propan-2-yl)amino]-3,4-dimethyl-5-oxopentanoate is sourced from PubChem (CID 134905505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).