acetyl 4-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]butanoate

C17H22N4O4 — CID 23215189

IUPACacetyl 4-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]butanoate
SMILES[H]/N=C(\N)c1ccc(N2CCC(C(CCN)C(=O)OC(C)=O)C2=O)cc1
InChIInChI=1S/C17H22N4O4/c1-10(22)25-17(24)14(6-8-18)13-7-9-21(16(13)23)12-4-2-11(3-5-12)15(19)20/h2-5,13-14H,6-9,18H2,1H3,(H3,19,20)
InChIKeyBCTQFKHAFOTUGV-UHFFFAOYSA-N
MW346.39 g/mol
LogP0.38
Rot. Bonds6

About acetyl 4-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]butanoate

acetyl 4-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]butanoate (PubChem CID 23215189) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is acetyl 4-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]butanoate.

Molecular Properties

Compound Nameacetyl 4-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]butanoate
PubChem CID23215189
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Nameacetyl 4-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]butanoate
SMILES[H]/N=C(\N)c1ccc(N2CCC(C(CCN)C(=O)OC(C)=O)C2=O)cc1
InChIInChI=1S/C17H22N4O4/c1-10(22)25-17(24)14(6-8-18)13-7-9-21(16(13)23)12-4-2-11(3-5-12)15(19)20/h2-5,13-14H,6-9,18H2,1H3,(H3,19,20)
InChIKeyBCTQFKHAFOTUGV-UHFFFAOYSA-N
XLogP0.38
TPSA139.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

acetyl 5-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]pent-4-ynoate
CID 23215209
3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]butanoic acid
CID 67752703
methyl 3-[4-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]phenyl]propanoate
CID 18991091
methyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 54526275
2-acetyl-5-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]pent-4-ynoic acid
CID 23215178
propan-2-yl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 19358189
ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 19609133
5-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]pent-4-enoic acid
CID 70088290
2-[[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]methyl]butanoic acid
CID 70278762
methyl 2-amino-3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate;dihydrochloride
CID 22098614
ethyl 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]propanoate
CID 70085471
propan-2-yl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate
CID 70043149

Frequently Asked Questions

What is the IUPAC name of acetyl 4-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]butanoate?
The IUPAC name of acetyl 4-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]butanoate (CID 23215189) is acetyl 4-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]butanoate.
What is the SMILES notation for acetyl 4-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]butanoate?
The canonical SMILES for acetyl 4-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]butanoate is [H]/N=C(\N)c1ccc(N2CCC(C(CCN)C(=O)OC(C)=O)C2=O)cc1.
What is the InChIKey of acetyl 4-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]butanoate?
The InChIKey is BCTQFKHAFOTUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-10(22)25-17(24)14(6-8-18)13-7-9-21(16(13)23)12-4-2-11(3-5-12)15(19)20/h2-5,13-14H,6-9,18H2,1H3,(H3,19,20).
What are the key properties of acetyl 4-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]butanoate?
acetyl 4-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]butanoate has a molecular weight of 346.39 g/mol, XLogP of 0.38, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 4-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]butanoate is sourced from PubChem (CID 23215189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).