methyl (2S)-2-(2,2-dimethylpropanoylamino)-2-[4-[(1-methylcyclopentyl)methoxy]phenyl]acetate

C21H31NO4 — CID 176657258

IUPACmethyl (2S)-2-(2,2-dimethylpropanoylamino)-2-[4-[(1-methylcyclopentyl)methoxy]phenyl]acetate
SMILESCOC(=O)[C@@H](NC(=O)C(C)(C)C)c1ccc(OCC2(C)CCCC2)cc1
InChIInChI=1S/C21H31NO4/c1-20(2,3)19(24)22-17(18(23)25-5)15-8-10-16(11-9-15)26-14-21(4)12-6-7-13-21/h8-11,17H,6-7,12-14H2,1-5H3,(H,22,24)/t17-/m0/s1
InChIKeyUNDPBSJKTJZUNH-KRWDZBQOSA-N
MW361.48 g/mol
LogP4.02
Rot. Bonds6

About methyl (2S)-2-(2,2-dimethylpropanoylamino)-2-[4-[(1-methylcyclopentyl)methoxy]phenyl]acetate

methyl (2S)-2-(2,2-dimethylpropanoylamino)-2-[4-[(1-methylcyclopentyl)methoxy]phenyl]acetate (PubChem CID 176657258) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is methyl (2S)-2-(2,2-dimethylpropanoylamino)-2-[4-[(1-methylcyclopentyl)methoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(2,2-dimethylpropanoylamino)-2-[4-[(1-methylcyclopentyl)methoxy]phenyl]acetate
PubChem CID176657258
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Namemethyl (2S)-2-(2,2-dimethylpropanoylamino)-2-[4-[(1-methylcyclopentyl)methoxy]phenyl]acetate
SMILESCOC(=O)[C@@H](NC(=O)C(C)(C)C)c1ccc(OCC2(C)CCCC2)cc1
InChIInChI=1S/C21H31NO4/c1-20(2,3)19(24)22-17(18(23)25-5)15-8-10-16(11-9-15)26-14-21(4)12-6-7-13-21/h8-11,17H,6-7,12-14H2,1-5H3,(H,22,24)/t17-/m0/s1
InChIKeyUNDPBSJKTJZUNH-KRWDZBQOSA-N
XLogP4.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-(2,2-dimethylpropanoylamino)-2-[4-[(1-methylcyclopentyl)methoxy]phenyl]acetate 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

methyl 2-(2,2-dimethylpropanoylamino)-2-[2-fluoro-4-[(1-methylcyclopentyl)methoxy]phenyl]acetate
CID 176657255
methyl (2S)-2-(2,2-dimethylpropanoylamino)-2-(4-hydroxyphenyl)acetate
CID 178035855
1-amino-2-methyl-1-[4-[(1-methylcyclohexyl)methoxy]phenyl]propan-2-ol
CID 170640391
methyl 2-(2,2-dimethylpropanoylamino)-2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate
CID 178035848
1-iodo-4-[(1-methylcyclopentyl)methoxy]benzene
CID 130578092
methyl (2R)-2-[(2-chloroacetyl)amino]-2-(4-methoxyphenyl)acetate
CID 166416138
N-[(2,2-dimethylpropanoylamino)-(4-propoxyphenyl)methyl]-2,2-dimethylpropanamide
CID 18839386
methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[(1-phenylcyclopropanecarbonyl)amino]acetate
CID 134130445
methyl (2S)-2-(4-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]acetate
CID 2341928
methyl 2-[(2-methylpiperidine-2-carbonyl)amino]-2-phenylacetate
CID 104596729
1-[4-[(1-methoxycyclopentyl)methoxy]phenyl]-2,2-dimethylpropan-1-amine
CID 170640354
methyl (2R)-2-[[(2S)-2-hydroxy-2-methylbutanoyl]amino]-2-phenylacetate
CID 10778083

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2,2-dimethylpropanoylamino)-2-[4-[(1-methylcyclopentyl)methoxy]phenyl]acetate?
The IUPAC name of methyl (2S)-2-(2,2-dimethylpropanoylamino)-2-[4-[(1-methylcyclopentyl)methoxy]phenyl]acetate (CID 176657258) is methyl (2S)-2-(2,2-dimethylpropanoylamino)-2-[4-[(1-methylcyclopentyl)methoxy]phenyl]acetate.
What is the SMILES notation for methyl (2S)-2-(2,2-dimethylpropanoylamino)-2-[4-[(1-methylcyclopentyl)methoxy]phenyl]acetate?
The canonical SMILES for methyl (2S)-2-(2,2-dimethylpropanoylamino)-2-[4-[(1-methylcyclopentyl)methoxy]phenyl]acetate is COC(=O)[C@@H](NC(=O)C(C)(C)C)c1ccc(OCC2(C)CCCC2)cc1.
What is the InChIKey of methyl (2S)-2-(2,2-dimethylpropanoylamino)-2-[4-[(1-methylcyclopentyl)methoxy]phenyl]acetate?
The InChIKey is UNDPBSJKTJZUNH-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H31NO4/c1-20(2,3)19(24)22-17(18(23)25-5)15-8-10-16(11-9-15)26-14-21(4)12-6-7-13-21/h8-11,17H,6-7,12-14H2,1-5H3,(H,22,24)/t17-/m0/s1.
What are the key properties of methyl (2S)-2-(2,2-dimethylpropanoylamino)-2-[4-[(1-methylcyclopentyl)methoxy]phenyl]acetate?
methyl (2S)-2-(2,2-dimethylpropanoylamino)-2-[4-[(1-methylcyclopentyl)methoxy]phenyl]acetate has a molecular weight of 361.48 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2,2-dimethylpropanoylamino)-2-[4-[(1-methylcyclopentyl)methoxy]phenyl]acetate is sourced from PubChem (CID 176657258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).