benzyl (2S)-2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-4-methylpentanoate

C18H27NO4 — CID 18597312

IUPACbenzyl (2S)-2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-4-methylpentanoate
SMILESCCOC(=O)[C@@H](C)N[C@@H](CC(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C18H27NO4/c1-5-22-17(20)14(4)19-16(11-13(2)3)18(21)23-12-15-9-7-6-8-10-15/h6-10,13-14,16,19H,5,11-12H2,1-4H3/t14-,16+/m1/s1
InChIKeyFKLVTORQWNOLNY-ZBFHGGJFSA-N
MW321.42 g/mol
LogP2.69
Rot. Bonds9

About benzyl (2S)-2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-4-methylpentanoate

benzyl (2S)-2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-4-methylpentanoate (PubChem CID 18597312) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-4-methylpentanoate
PubChem CID18597312
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Namebenzyl (2S)-2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-4-methylpentanoate
SMILESCCOC(=O)[C@@H](C)N[C@@H](CC(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C18H27NO4/c1-5-22-17(20)14(4)19-16(11-13(2)3)18(21)23-12-15-9-7-6-8-10-15/h6-10,13-14,16,19H,5,11-12H2,1-4H3/t14-,16+/m1/s1
InChIKeyFKLVTORQWNOLNY-ZBFHGGJFSA-N
XLogP2.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2S)-2-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]pentanoate
CID 69028409
ethyl (2R)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-phenylbutanoate
CID 13345970
ethyl 2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]octanoate
CID 14514518
ethyl 3-benzylsulfanyl-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate
CID 57220112
(Z)-but-2-enedioic acid;ethyl (2S)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]pentanoate;propan-2-one
CID 157334965
benzyl 2-(ethylamino)-4-methylpentanoate
CID 142463414
ethyl 2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 57110707
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoylamino]pentanoate
CID 14842513
benzyl (2R)-4-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]pentanoate
CID 59779081
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
benzyl 2-[[1-ethoxy-1-oxo-3-[4-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]amino]-4-methylpentanoate
CID 91316362
benzyl (2S)-2-[[1-ethoxy-1-oxo-3-[4-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]amino]-4-methylpentanoate
CID 87903380

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-4-methylpentanoate?
The IUPAC name of benzyl (2S)-2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-4-methylpentanoate (CID 18597312) is benzyl (2S)-2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-4-methylpentanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-4-methylpentanoate?
The canonical SMILES for benzyl (2S)-2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-4-methylpentanoate is CCOC(=O)[C@@H](C)N[C@@H](CC(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-4-methylpentanoate?
The InChIKey is FKLVTORQWNOLNY-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H27NO4/c1-5-22-17(20)14(4)19-16(11-13(2)3)18(21)23-12-15-9-7-6-8-10-15/h6-10,13-14,16,19H,5,11-12H2,1-4H3/t14-,16+/m1/s1.
What are the key properties of benzyl (2S)-2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-4-methylpentanoate?
benzyl (2S)-2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-4-methylpentanoate has a molecular weight of 321.42 g/mol, XLogP of 2.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-4-methylpentanoate is sourced from PubChem (CID 18597312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).