ethyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate

C16H23NO4 — CID 54226118

IUPACethyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
SMILESCCOC(=O)C[C@H](NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C16H23NO4/c1-4-20-15(18)10-14(12(2)3)17-16(19)21-11-13-8-6-5-7-9-13/h5-9,12,14H,4,10-11H2,1-3H3,(H,17,19)/t14-/m0/s1
InChIKeyQFZCDHXLLOXKDG-AWEZNQCLSA-N
MW293.36 g/mol
LogP2.89
Rot. Bonds7

About ethyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate

ethyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 54226118) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is ethyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Nameethyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
PubChem CID54226118
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Nameethyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
SMILESCCOC(=O)C[C@H](NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C16H23NO4/c1-4-20-15(18)10-14(12(2)3)17-16(19)21-11-13-8-6-5-7-9-13/h5-9,12,14H,4,10-11H2,1-3H3,(H,17,19)/t14-/m0/s1
InChIKeyQFZCDHXLLOXKDG-AWEZNQCLSA-N
XLogP2.89
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 71742201
iodomethyl 4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 122513704
benzyl N-[(3S)-1-amino-4-methyl-1-oxopentan-3-yl]carbamate
CID 54429154
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
ethyl 3-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 68727772
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
ethyl 4,4,4-trifluoro-3-(phenylmethoxycarbonylamino)butanoate
CID 162782346
ethyl (3R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 87252193
ethyl (3S)-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 101093222
ethyl 2-[(3R)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoyl]-1,3-thiazole-4-carboxylate
CID 10272579
benzyl (3S)-3-(benzylamino)-4-methylpentanoate
CID 101135569
benzyl N-(4-hydroxyhexan-3-yl)carbamate
CID 131068956

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of ethyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate (CID 54226118) is ethyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for ethyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for ethyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate is CCOC(=O)C[C@H](NC(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of ethyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is QFZCDHXLLOXKDG-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23NO4/c1-4-20-15(18)10-14(12(2)3)17-16(19)21-11-13-8-6-5-7-9-13/h5-9,12,14H,4,10-11H2,1-3H3,(H,17,19)/t14-/m0/s1.
What are the key properties of ethyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate?
ethyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 293.36 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 54226118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).