methyl (2R)-2-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]-3-phenylpropanoate

C18H25N3O4 — CID 9276582

IUPACmethyl (2R)-2-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)NC(=O)CN1CCN(C(C)=O)CC1
InChIInChI=1S/C18H25N3O4/c1-14(22)21-10-8-20(9-11-21)13-17(23)19-16(18(24)25-2)12-15-6-4-3-5-7-15/h3-7,16H,8-13H2,1-2H3,(H,19,23)/t16-/m1/s1
InChIKeyLHEALQWTGCOXAY-MRXNPFEDSA-N
MW347.42 g/mol
LogP0.05
Rot. Bonds6

About methyl (2R)-2-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]-3-phenylpropanoate

methyl (2R)-2-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]-3-phenylpropanoate (PubChem CID 9276582) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is methyl (2R)-2-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]-3-phenylpropanoate
PubChem CID9276582
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Namemethyl (2R)-2-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)NC(=O)CN1CCN(C(C)=O)CC1
InChIInChI=1S/C18H25N3O4/c1-14(22)21-10-8-20(9-11-21)13-17(23)19-16(18(24)25-2)12-15-6-4-3-5-7-15/h3-7,16H,8-13H2,1-2H3,(H,19,23)/t16-/m1/s1
InChIKeyLHEALQWTGCOXAY-MRXNPFEDSA-N
XLogP0.05
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]acetyl]amino]-3-phenylpropanoate
CID 42923933
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CID 134355675
methyl (2S)-3-phenyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]propanoate
CID 8620452
2-(4-benzylpiperazin-1-yl)-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7809338
2-[4-[2-[[1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 102495502
2-(azepan-1-yl)-N-(3-oxo-1-phenylbutan-2-yl)acetamide
CID 18269301
2-(azocan-1-yl)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 2496918
methyl 2-[[2-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]acetyl]amino]-3-phenylpropanoate
CID 78836243
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 9130407
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 9130410
methyl (2S)-2-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]-3-phenylpropanoate
CID 18092973
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2R)-2-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]-3-phenylpropanoate (CID 9276582) is methyl (2R)-2-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2R)-2-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2R)-2-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]-3-phenylpropanoate is COC(=O)[C@@H](Cc1ccccc1)NC(=O)CN1CCN(C(C)=O)CC1.
What is the InChIKey of methyl (2R)-2-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]-3-phenylpropanoate?
The InChIKey is LHEALQWTGCOXAY-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-14(22)21-10-8-20(9-11-21)13-17(23)19-16(18(24)25-2)12-15-6-4-3-5-7-15/h3-7,16H,8-13H2,1-2H3,(H,19,23)/t16-/m1/s1.
What are the key properties of methyl (2R)-2-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]-3-phenylpropanoate?
methyl (2R)-2-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 347.42 g/mol, XLogP of 0.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 9276582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).