[4-[2-(methylamino)-2-oxoethyl]phenyl]methyl 2-acetamido-4-methylpentanoate

C18H26N2O4 — CID 58685968

IUPAC[4-[2-(methylamino)-2-oxoethyl]phenyl]methyl 2-acetamido-4-methylpentanoate
SMILESCNC(=O)Cc1ccc(COC(=O)C(CC(C)C)NC(C)=O)cc1
InChIInChI=1S/C18H26N2O4/c1-12(2)9-16(20-13(3)21)18(23)24-11-15-7-5-14(6-8-15)10-17(22)19-4/h5-8,12,16H,9-11H2,1-4H3,(H,19,22)(H,20,21)
InChIKeyVUEXQUMPWBLMMJ-UHFFFAOYSA-N
MW334.42 g/mol
LogP1.57
Rot. Bonds8

About [4-[2-(methylamino)-2-oxoethyl]phenyl]methyl 2-acetamido-4-methylpentanoate

[4-[2-(methylamino)-2-oxoethyl]phenyl]methyl 2-acetamido-4-methylpentanoate (PubChem CID 58685968) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is [4-[2-(methylamino)-2-oxoethyl]phenyl]methyl 2-acetamido-4-methylpentanoate.

Molecular Properties

Compound Name[4-[2-(methylamino)-2-oxoethyl]phenyl]methyl 2-acetamido-4-methylpentanoate
PubChem CID58685968
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name[4-[2-(methylamino)-2-oxoethyl]phenyl]methyl 2-acetamido-4-methylpentanoate
SMILESCNC(=O)Cc1ccc(COC(=O)C(CC(C)C)NC(C)=O)cc1
InChIInChI=1S/C18H26N2O4/c1-12(2)9-16(20-13(3)21)18(23)24-11-15-7-5-14(6-8-15)10-17(22)19-4/h5-8,12,16H,9-11H2,1-4H3,(H,19,22)(H,20,21)
InChIKeyVUEXQUMPWBLMMJ-UHFFFAOYSA-N
XLogP1.57
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [4-[2-(methylamino)-2-oxoethyl]phenyl]methyl 2-acetamido-4-methylpentanoate with MolForge

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Related Compounds

benzyl (2R)-4-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]pentanoate
CID 59779081
(2-oxo-1H-pyridin-4-yl)methyl (2S)-2-acetamido-4-methylpentanoate
CID 138056697
benzyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylpentanoate
CID 10981319
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoylamino]pentanoate
CID 14842513
2-[4-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]phenyl]acetic acid
CID 3376973
benzyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-methylbutanoate
CID 7409355
benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-(methylamino)-4-oxobutanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoate
CID 10818175
(4-methylphenyl)methyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 51340785
benzyl (2S)-2-[3-(benzenesulfonyl)propanoylamino]-4-methylpentanoate
CID 155703471
benzyl 2-(ethylamino)-4-methylpentanoate
CID 142463414
1,2-dimethoxybenzene;methyl 2-acetamido-4-methylpentanoate
CID 174673868
benzyl (2S)-4-methyl-2-[(2-oxo-4-phenylbutanoyl)amino]pentanoate
CID 10894222

Frequently Asked Questions

What is the IUPAC name of [4-[2-(methylamino)-2-oxoethyl]phenyl]methyl 2-acetamido-4-methylpentanoate?
The IUPAC name of [4-[2-(methylamino)-2-oxoethyl]phenyl]methyl 2-acetamido-4-methylpentanoate (CID 58685968) is [4-[2-(methylamino)-2-oxoethyl]phenyl]methyl 2-acetamido-4-methylpentanoate.
What is the SMILES notation for [4-[2-(methylamino)-2-oxoethyl]phenyl]methyl 2-acetamido-4-methylpentanoate?
The canonical SMILES for [4-[2-(methylamino)-2-oxoethyl]phenyl]methyl 2-acetamido-4-methylpentanoate is CNC(=O)Cc1ccc(COC(=O)C(CC(C)C)NC(C)=O)cc1.
What is the InChIKey of [4-[2-(methylamino)-2-oxoethyl]phenyl]methyl 2-acetamido-4-methylpentanoate?
The InChIKey is VUEXQUMPWBLMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-12(2)9-16(20-13(3)21)18(23)24-11-15-7-5-14(6-8-15)10-17(22)19-4/h5-8,12,16H,9-11H2,1-4H3,(H,19,22)(H,20,21).
What are the key properties of [4-[2-(methylamino)-2-oxoethyl]phenyl]methyl 2-acetamido-4-methylpentanoate?
[4-[2-(methylamino)-2-oxoethyl]phenyl]methyl 2-acetamido-4-methylpentanoate has a molecular weight of 334.42 g/mol, XLogP of 1.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(methylamino)-2-oxoethyl]phenyl]methyl 2-acetamido-4-methylpentanoate is sourced from PubChem (CID 58685968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).