methyl (2S)-2-[4-[(2S)-2-acetamido-3-methylbutanoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate

C20H28ClN3O4 — CID 37140293

IUPACmethyl (2S)-2-[4-[(2S)-2-acetamido-3-methylbutanoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate
SMILESCOC(=O)[C@H](c1ccccc1Cl)N1CCN(C(=O)[C@@H](NC(C)=O)C(C)C)CC1
InChIInChI=1S/C20H28ClN3O4/c1-13(2)17(22-14(3)25)19(26)24-11-9-23(10-12-24)18(20(27)28-4)15-7-5-6-8-16(15)21/h5-8,13,17-18H,9-12H2,1-4H3,(H,22,25)/t17-,18-/m0/s1
InChIKeyUMKCGBQQUBGQSG-ROUUACIJSA-N
MW409.91 g/mol
LogP1.86
Rot. Bonds6

About methyl (2S)-2-[4-[(2S)-2-acetamido-3-methylbutanoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate

methyl (2S)-2-[4-[(2S)-2-acetamido-3-methylbutanoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate (PubChem CID 37140293) has the molecular formula C20H28ClN3O4 and a molecular weight of 409.91 g/mol. Its IUPAC name is methyl (2S)-2-[4-[(2S)-2-acetamido-3-methylbutanoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[4-[(2S)-2-acetamido-3-methylbutanoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate
PubChem CID37140293
Molecular FormulaC20H28ClN3O4
Molecular Weight409.91 g/mol
Exact Mass409.18
IUPAC Namemethyl (2S)-2-[4-[(2S)-2-acetamido-3-methylbutanoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate
SMILESCOC(=O)[C@H](c1ccccc1Cl)N1CCN(C(=O)[C@@H](NC(C)=O)C(C)C)CC1
InChIInChI=1S/C20H28ClN3O4/c1-13(2)17(22-14(3)25)19(26)24-11-9-23(10-12-24)18(20(27)28-4)15-7-5-6-8-16(15)21/h5-8,13,17-18H,9-12H2,1-4H3,(H,22,25)/t17-,18-/m0/s1
InChIKeyUMKCGBQQUBGQSG-ROUUACIJSA-N
XLogP1.86
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.91
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[4-[(2S)-2-acetamido-3-methylbutanoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate with MolForge

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Related Compounds

methyl (2S)-2-[4-[(2S)-2-[(2-chlorobenzoyl)amino]propanoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate
CID 31882195
methyl 2-(4-chlorophenyl)-2-[4-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperazin-1-yl]acetate
CID 43063832
methyl (2S)-2-(2-chlorophenyl)-2-[4-(3-phenylpropanoyl)piperazin-1-yl]acetate
CID 25471955
methyl 2-(2-chlorophenyl)-2-(4-sulfanylpiperidin-1-yl)acetate;hydrochloride
CID 23000853
methyl 2-(4-chlorophenyl)-2-[4-[2-(furan-2-carbonylamino)-3-methylbutanoyl]piperazin-1-yl]acetate
CID 43063811
methyl (2S)-2-(2-chlorophenyl)-2-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]acetate
CID 97254383
methyl 2-(2-chlorophenyl)-2-[4-(3-ethoxy-4-methoxybenzoyl)piperazin-1-yl]acetate
CID 46553316
methyl (2S)-2-(2-chlorophenyl)-2-[4-[(3-fluoro-4-methoxyphenyl)carbamoyl]piperazin-1-yl]acetate
CID 97254392
methyl 2-(2-chlorophenyl)-2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]acetate
CID 42891125
methyl 2-[4-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate
CID 55532998
(2S)-2-acetamido-N-[(1S)-1-(2-chlorophenyl)ethyl]-3-methylbutanamide
CID 93238063
N-[(2R)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 9496043

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-[(2S)-2-acetamido-3-methylbutanoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate?
The IUPAC name of methyl (2S)-2-[4-[(2S)-2-acetamido-3-methylbutanoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate (CID 37140293) is methyl (2S)-2-[4-[(2S)-2-acetamido-3-methylbutanoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate.
What is the SMILES notation for methyl (2S)-2-[4-[(2S)-2-acetamido-3-methylbutanoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate?
The canonical SMILES for methyl (2S)-2-[4-[(2S)-2-acetamido-3-methylbutanoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate is COC(=O)[C@H](c1ccccc1Cl)N1CCN(C(=O)[C@@H](NC(C)=O)C(C)C)CC1.
What is the InChIKey of methyl (2S)-2-[4-[(2S)-2-acetamido-3-methylbutanoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate?
The InChIKey is UMKCGBQQUBGQSG-ROUUACIJSA-N. The full InChI is InChI=1S/C20H28ClN3O4/c1-13(2)17(22-14(3)25)19(26)24-11-9-23(10-12-24)18(20(27)28-4)15-7-5-6-8-16(15)21/h5-8,13,17-18H,9-12H2,1-4H3,(H,22,25)/t17-,18-/m0/s1.
What are the key properties of methyl (2S)-2-[4-[(2S)-2-acetamido-3-methylbutanoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate?
methyl (2S)-2-[4-[(2S)-2-acetamido-3-methylbutanoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate has a molecular weight of 409.91 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[4-[(2S)-2-acetamido-3-methylbutanoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate is sourced from PubChem (CID 37140293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).