methyl (2S)-2-[[2-[(2S)-2-aminocyclohexyl]acetyl]amino]-2-phenylacetate;hydrochloride

C17H25ClN2O3 — CID 142643266

IUPACmethyl (2S)-2-[[2-[(2S)-2-aminocyclohexyl]acetyl]amino]-2-phenylacetate;hydrochloride
SMILESCOC(=O)[C@@H](NC(=O)CC1CCCC[C@@H]1N)c1ccccc1.Cl
InChIInChI=1S/C17H24N2O3.ClH/c1-22-17(21)16(12-7-3-2-4-8-12)19-15(20)11-13-9-5-6-10-14(13)18;/h2-4,7-8,13-14,16H,5-6,9-11,18H2,1H3,(H,19,20);1H/t13?,14-,16-;/m0./s1
InChIKeyDKSMWDHYKPENRO-PCHRGXQCSA-N
MW340.85 g/mol
LogP2.35
Rot. Bonds5

About methyl (2S)-2-[[2-[(2S)-2-aminocyclohexyl]acetyl]amino]-2-phenylacetate;hydrochloride

methyl (2S)-2-[[2-[(2S)-2-aminocyclohexyl]acetyl]amino]-2-phenylacetate;hydrochloride (PubChem CID 142643266) has the molecular formula C17H25ClN2O3 and a molecular weight of 340.85 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[(2S)-2-aminocyclohexyl]acetyl]amino]-2-phenylacetate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[(2S)-2-aminocyclohexyl]acetyl]amino]-2-phenylacetate;hydrochloride
PubChem CID142643266
Molecular FormulaC17H25ClN2O3
Molecular Weight340.85 g/mol
Exact Mass340.16
IUPAC Namemethyl (2S)-2-[[2-[(2S)-2-aminocyclohexyl]acetyl]amino]-2-phenylacetate;hydrochloride
SMILESCOC(=O)[C@@H](NC(=O)CC1CCCC[C@@H]1N)c1ccccc1.Cl
InChIInChI=1S/C17H24N2O3.ClH/c1-22-17(21)16(12-7-3-2-4-8-12)19-15(20)11-13-9-5-6-10-14(13)18;/h2-4,7-8,13-14,16H,5-6,9-11,18H2,1H3,(H,19,20);1H/t13?,14-,16-;/m0./s1
InChIKeyDKSMWDHYKPENRO-PCHRGXQCSA-N
XLogP2.35
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-[[2-[(2S)-2-aminocyclohexyl]acetyl]amino]-2-phenylacetate;hydrochloride 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-phenyl-2-[(2-pyrrolidin-2-ylacetyl)amino]acetate;hydrochloride
CID 119707961
methyl 2-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]-2-phenylacetate
CID 6737217
methyl 2-(cyclohexylamino)-2-phenylacetate
CID 3755192
methyl 2-[[2-(methylamino)acetyl]amino]-2-phenylacetate
CID 23654473
methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-phenylacetate;hydrochloride
CID 142643304
methyl 2-(2-aminopentanoylamino)-2-phenylacetate
CID 62111189
methyl 2-(4-aminobutanoylamino)-2-phenylacetate;hydrochloride
CID 119280894
methyl 2-phenyl-2-[3-(propan-2-ylamino)propanoylamino]acetate
CID 62111192
methyl (2S)-2-[[2-(2-methoxyphenoxy)acetyl]amino]-2-phenylacetate
CID 95313151
methyl (2S)-2-(cyclopropylcarbamoylamino)-2-phenylacetate
CID 71308112
2-[(2-cycloheptylacetyl)amino]-2-phenylacetic acid
CID 115909766
methyl (2R)-2-acetamido-2-phenylacetate
CID 10921683

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[(2S)-2-aminocyclohexyl]acetyl]amino]-2-phenylacetate;hydrochloride?
The IUPAC name of methyl (2S)-2-[[2-[(2S)-2-aminocyclohexyl]acetyl]amino]-2-phenylacetate;hydrochloride (CID 142643266) is methyl (2S)-2-[[2-[(2S)-2-aminocyclohexyl]acetyl]amino]-2-phenylacetate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-[[2-[(2S)-2-aminocyclohexyl]acetyl]amino]-2-phenylacetate;hydrochloride?
The canonical SMILES for methyl (2S)-2-[[2-[(2S)-2-aminocyclohexyl]acetyl]amino]-2-phenylacetate;hydrochloride is COC(=O)[C@@H](NC(=O)CC1CCCC[C@@H]1N)c1ccccc1.Cl.
What is the InChIKey of methyl (2S)-2-[[2-[(2S)-2-aminocyclohexyl]acetyl]amino]-2-phenylacetate;hydrochloride?
The InChIKey is DKSMWDHYKPENRO-PCHRGXQCSA-N. The full InChI is InChI=1S/C17H24N2O3.ClH/c1-22-17(21)16(12-7-3-2-4-8-12)19-15(20)11-13-9-5-6-10-14(13)18;/h2-4,7-8,13-14,16H,5-6,9-11,18H2,1H3,(H,19,20);1H/t13?,14-,16-;/m0./s1.
What are the key properties of methyl (2S)-2-[[2-[(2S)-2-aminocyclohexyl]acetyl]amino]-2-phenylacetate;hydrochloride?
methyl (2S)-2-[[2-[(2S)-2-aminocyclohexyl]acetyl]amino]-2-phenylacetate;hydrochloride has a molecular weight of 340.85 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[(2S)-2-aminocyclohexyl]acetyl]amino]-2-phenylacetate;hydrochloride is sourced from PubChem (CID 142643266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).