acetic acid;ethyl (3S)-3-[[2-[(4-carbamimidoylphenyl)methoxy]-4-methyl-3-oxo-1,4-benzoxazine-7-carbonyl]amino]-3-phenylpropanoate

C31H34N4O8 — CID 11284766

IUPACacetic acid;ethyl (3S)-3-[[2-[(4-carbamimidoylphenyl)methoxy]-4-methyl-3-oxo-1,4-benzoxazine-7-carbonyl]amino]-3-phenylpropanoate
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(COC2Oc3cc(C(=O)N[C@@H](CC(=O)OCC)c4ccccc4)ccc3N(C)C2=O)cc1
InChIInChI=1S/C29H30N4O6.C2H4O2/c1-3-37-25(34)16-22(19-7-5-4-6-8-19)32-27(35)21-13-14-23-24(15-21)39-29(28(36)33(23)2)38-17-18-9-11-20(12-10-18)26(30)31;1-2(3)4/h4-15,22,29H,3,16-17H2,1-2H3,(H3,30,31)(H,32,35);1H3,(H,3,4)/t22-,29?;/m0./s1
InChIKeyKJUAQGOJNKOSDL-UVUWMHOKSA-N
MW590.63 g/mol
LogP3.38
Rot. Bonds10

About acetic acid;ethyl (3S)-3-[[2-[(4-carbamimidoylphenyl)methoxy]-4-methyl-3-oxo-1,4-benzoxazine-7-carbonyl]amino]-3-phenylpropanoate

acetic acid;ethyl (3S)-3-[[2-[(4-carbamimidoylphenyl)methoxy]-4-methyl-3-oxo-1,4-benzoxazine-7-carbonyl]amino]-3-phenylpropanoate (PubChem CID 11284766) has the molecular formula C31H34N4O8 and a molecular weight of 590.63 g/mol. Its IUPAC name is acetic acid;ethyl (3S)-3-[[2-[(4-carbamimidoylphenyl)methoxy]-4-methyl-3-oxo-1,4-benzoxazine-7-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameacetic acid;ethyl (3S)-3-[[2-[(4-carbamimidoylphenyl)methoxy]-4-methyl-3-oxo-1,4-benzoxazine-7-carbonyl]amino]-3-phenylpropanoate
PubChem CID11284766
Molecular FormulaC31H34N4O8
Molecular Weight590.63 g/mol
Exact Mass590.24
IUPAC Nameacetic acid;ethyl (3S)-3-[[2-[(4-carbamimidoylphenyl)methoxy]-4-methyl-3-oxo-1,4-benzoxazine-7-carbonyl]amino]-3-phenylpropanoate
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(COC2Oc3cc(C(=O)N[C@@H](CC(=O)OCC)c4ccccc4)ccc3N(C)C2=O)cc1
InChIInChI=1S/C29H30N4O6.C2H4O2/c1-3-37-25(34)16-22(19-7-5-4-6-8-19)32-27(35)21-13-14-23-24(15-21)39-29(28(36)33(23)2)38-17-18-9-11-20(12-10-18)26(30)31;1-2(3)4/h4-15,22,29H,3,16-17H2,1-2H3,(H3,30,31)(H,32,35);1H3,(H,3,4)/t22-,29?;/m0./s1
InChIKeyKJUAQGOJNKOSDL-UVUWMHOKSA-N
XLogP3.38
TPSA181.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.63
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;ethyl (3S)-3-[[2-[(4-carbamimidoylphenyl)methoxy]-4-methyl-3-oxo-1,4-benzoxazine-7-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of acetic acid;ethyl (3S)-3-[[2-[(4-carbamimidoylphenyl)methoxy]-4-methyl-3-oxo-1,4-benzoxazine-7-carbonyl]amino]-3-phenylpropanoate (CID 11284766) is acetic acid;ethyl (3S)-3-[[2-[(4-carbamimidoylphenyl)methoxy]-4-methyl-3-oxo-1,4-benzoxazine-7-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for acetic acid;ethyl (3S)-3-[[2-[(4-carbamimidoylphenyl)methoxy]-4-methyl-3-oxo-1,4-benzoxazine-7-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for acetic acid;ethyl (3S)-3-[[2-[(4-carbamimidoylphenyl)methoxy]-4-methyl-3-oxo-1,4-benzoxazine-7-carbonyl]amino]-3-phenylpropanoate is CC(=O)O.[H]/N=C(\N)c1ccc(COC2Oc3cc(C(=O)N[C@@H](CC(=O)OCC)c4ccccc4)ccc3N(C)C2=O)cc1.
What is the InChIKey of acetic acid;ethyl (3S)-3-[[2-[(4-carbamimidoylphenyl)methoxy]-4-methyl-3-oxo-1,4-benzoxazine-7-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is KJUAQGOJNKOSDL-UVUWMHOKSA-N. The full InChI is InChI=1S/C29H30N4O6.C2H4O2/c1-3-37-25(34)16-22(19-7-5-4-6-8-19)32-27(35)21-13-14-23-24(15-21)39-29(28(36)33(23)2)38-17-18-9-11-20(12-10-18)26(30)31;1-2(3)4/h4-15,22,29H,3,16-17H2,1-2H3,(H3,30,31)(H,32,35);1H3,(H,3,4)/t22-,29?;/m0./s1.
What are the key properties of acetic acid;ethyl (3S)-3-[[2-[(4-carbamimidoylphenyl)methoxy]-4-methyl-3-oxo-1,4-benzoxazine-7-carbonyl]amino]-3-phenylpropanoate?
acetic acid;ethyl (3S)-3-[[2-[(4-carbamimidoylphenyl)methoxy]-4-methyl-3-oxo-1,4-benzoxazine-7-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 590.63 g/mol, XLogP of 3.38, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethyl (3S)-3-[[2-[(4-carbamimidoylphenyl)methoxy]-4-methyl-3-oxo-1,4-benzoxazine-7-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 11284766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).