ethyl 2-[(3S)-4-[(2R)-2-aminopropanoyl]-3-benzyl-2-oxopiperazin-1-yl]acetate

C18H25N3O4 — CID 10760069

IUPACethyl 2-[(3S)-4-[(2R)-2-aminopropanoyl]-3-benzyl-2-oxopiperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(C(=O)[C@@H](C)N)[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C18H25N3O4/c1-3-25-16(22)12-20-9-10-21(17(23)13(2)19)15(18(20)24)11-14-7-5-4-6-8-14/h4-8,13,15H,3,9-12,19H2,1-2H3/t13-,15+/m1/s1
InChIKeyNWLHBNYKEMYARP-HIFRSBDPSA-N
MW347.42 g/mol
LogP0.18
Rot. Bonds6

About ethyl 2-[(3S)-4-[(2R)-2-aminopropanoyl]-3-benzyl-2-oxopiperazin-1-yl]acetate

ethyl 2-[(3S)-4-[(2R)-2-aminopropanoyl]-3-benzyl-2-oxopiperazin-1-yl]acetate (PubChem CID 10760069) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is ethyl 2-[(3S)-4-[(2R)-2-aminopropanoyl]-3-benzyl-2-oxopiperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S)-4-[(2R)-2-aminopropanoyl]-3-benzyl-2-oxopiperazin-1-yl]acetate
PubChem CID10760069
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Nameethyl 2-[(3S)-4-[(2R)-2-aminopropanoyl]-3-benzyl-2-oxopiperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(C(=O)[C@@H](C)N)[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C18H25N3O4/c1-3-25-16(22)12-20-9-10-21(17(23)13(2)19)15(18(20)24)11-14-7-5-4-6-8-14/h4-8,13,15H,3,9-12,19H2,1-2H3/t13-,15+/m1/s1
InChIKeyNWLHBNYKEMYARP-HIFRSBDPSA-N
XLogP0.18
TPSA92.94 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 ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(3S)-4-[(2R)-2-aminopropanoyl]-3-benzyl-2-oxopiperazin-1-yl]acetate with MolForge

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Related Compounds

2-[(3R)-3-benzyl-2-oxo-4-[2-[[(1R)-1-phenylethyl]amino]acetyl]piperazin-1-yl]acetamide
CID 71563311
(2S)-2-amino-1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 99704618
benzyl (2R)-2,4-dibenzyl-3-oxopiperazine-1-carboxylate
CID 101170964
ethyl 2-[[1-(2-ethoxy-2-oxoethyl)-2-oxoazonan-3-yl]amino]-4-phenylbutanoate
CID 23322753
[2-[3-benzyl-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetyl]oxymethyl 2,2-dimethylpropanoate
CID 54464068
ethyl 2-(7-oxo-4-phenyl-1,4-diazepan-1-yl)acetate
CID 22008730
ethyl 2-(4-benzylsulfonyl-7-oxo-1,4-diazepan-1-yl)acetate
CID 22008726
(2R)-2-amino-1-[(2S)-2-benzyl-4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one
CID 10708715
ethyl 2-[(4R)-4-(dibenzylamino)-2-oxopiperidin-1-yl]acetate
CID 10762341
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656
ethyl 2-(3-benzyl-2,4-dioxoimidazolidin-1-yl)acetate
CID 70099670
2-[3-methoxycarbonyl-2-oxo-4-[2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]acetic acid
CID 21200229

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S)-4-[(2R)-2-aminopropanoyl]-3-benzyl-2-oxopiperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[(3S)-4-[(2R)-2-aminopropanoyl]-3-benzyl-2-oxopiperazin-1-yl]acetate (CID 10760069) is ethyl 2-[(3S)-4-[(2R)-2-aminopropanoyl]-3-benzyl-2-oxopiperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S)-4-[(2R)-2-aminopropanoyl]-3-benzyl-2-oxopiperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[(3S)-4-[(2R)-2-aminopropanoyl]-3-benzyl-2-oxopiperazin-1-yl]acetate is CCOC(=O)CN1CCN(C(=O)[C@@H](C)N)[C@@H](Cc2ccccc2)C1=O.
What is the InChIKey of ethyl 2-[(3S)-4-[(2R)-2-aminopropanoyl]-3-benzyl-2-oxopiperazin-1-yl]acetate?
The InChIKey is NWLHBNYKEMYARP-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-3-25-16(22)12-20-9-10-21(17(23)13(2)19)15(18(20)24)11-14-7-5-4-6-8-14/h4-8,13,15H,3,9-12,19H2,1-2H3/t13-,15+/m1/s1.
What are the key properties of ethyl 2-[(3S)-4-[(2R)-2-aminopropanoyl]-3-benzyl-2-oxopiperazin-1-yl]acetate?
ethyl 2-[(3S)-4-[(2R)-2-aminopropanoyl]-3-benzyl-2-oxopiperazin-1-yl]acetate has a molecular weight of 347.42 g/mol, XLogP of 0.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S)-4-[(2R)-2-aminopropanoyl]-3-benzyl-2-oxopiperazin-1-yl]acetate is sourced from PubChem (CID 10760069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).