3-[3-methoxy-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-oxopropyl]pyrazole-1-carboxylic acid

C21H27N3O6 — CID 70104989

IUPAC3-[3-methoxy-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-oxopropyl]pyrazole-1-carboxylic acid
SMILESCOC(=O)C(Cc1ccn(C(=O)O)n1)NC(CC(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C21H27N3O6/c1-14(2)11-17(20(26)30-13-15-7-5-4-6-8-15)22-18(19(25)29-3)12-16-9-10-24(23-16)21(27)28/h4-10,14,17-18,22H,11-13H2,1-3H3,(H,27,28)
InChIKeyFFHSDROXVYLDMT-UHFFFAOYSA-N
MW417.46 g/mol
LogP2.24
Rot. Bonds10

About 3-[3-methoxy-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-oxopropyl]pyrazole-1-carboxylic acid

3-[3-methoxy-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-oxopropyl]pyrazole-1-carboxylic acid (PubChem CID 70104989) has the molecular formula C21H27N3O6 and a molecular weight of 417.46 g/mol. Its IUPAC name is 3-[3-methoxy-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-oxopropyl]pyrazole-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-methoxy-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-oxopropyl]pyrazole-1-carboxylic acid
PubChem CID70104989
Molecular FormulaC21H27N3O6
Molecular Weight417.46 g/mol
Exact Mass417.19
IUPAC Name3-[3-methoxy-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-oxopropyl]pyrazole-1-carboxylic acid
SMILESCOC(=O)C(Cc1ccn(C(=O)O)n1)NC(CC(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C21H27N3O6/c1-14(2)11-17(20(26)30-13-15-7-5-4-6-8-15)22-18(19(25)29-3)12-16-9-10-24(23-16)21(27)28/h4-10,14,17-18,22H,11-13H2,1-3H3,(H,27,28)
InChIKeyFFHSDROXVYLDMT-UHFFFAOYSA-N
XLogP2.24
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[3-methoxy-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-oxopropyl]pyrazole-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (2S)-2-[[(2S)-1-methoxy-1-oxo-3-[3-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]amino]-4-methylpentanoate
CID 87903407
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoylamino]pentanoate
CID 14842513
benzyl (2S)-2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-4-methylpentanoate
CID 18597312
benzyl 2-(ethylamino)-4-methylpentanoate
CID 142463414
benzyl (2S)-4-methyl-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]pentanoate;methyl trifluoromethanesulfonate
CID 90708814
(2S)-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 162539625
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
(2S)-2-[[(1S)-1-carboxy-2-(1-phenylpyrazol-3-yl)ethyl]amino]-4-methylpentanoic acid
CID 58632923
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
(2S)-4-methyl-2-[[(2R)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]pentanoic acid
CID 10064687
benzyl 2-methyl-3-[(1-methylpyrazol-3-yl)methylamino]propanoate
CID 106484113

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-oxopropyl]pyrazole-1-carboxylic acid?
The IUPAC name of 3-[3-methoxy-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-oxopropyl]pyrazole-1-carboxylic acid (CID 70104989) is 3-[3-methoxy-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-oxopropyl]pyrazole-1-carboxylic acid.
What is the SMILES notation for 3-[3-methoxy-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-oxopropyl]pyrazole-1-carboxylic acid?
The canonical SMILES for 3-[3-methoxy-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-oxopropyl]pyrazole-1-carboxylic acid is COC(=O)C(Cc1ccn(C(=O)O)n1)NC(CC(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of 3-[3-methoxy-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-oxopropyl]pyrazole-1-carboxylic acid?
The InChIKey is FFHSDROXVYLDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6/c1-14(2)11-17(20(26)30-13-15-7-5-4-6-8-15)22-18(19(25)29-3)12-16-9-10-24(23-16)21(27)28/h4-10,14,17-18,22H,11-13H2,1-3H3,(H,27,28).
What are the key properties of 3-[3-methoxy-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-oxopropyl]pyrazole-1-carboxylic acid?
3-[3-methoxy-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-oxopropyl]pyrazole-1-carboxylic acid has a molecular weight of 417.46 g/mol, XLogP of 2.24, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-oxopropyl]pyrazole-1-carboxylic acid is sourced from PubChem (CID 70104989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).