(2S)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

C22H28F3N5O8 — CID 10030372

IUPAC(2S)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NC[C@H](NC(=O)OCCCC)C(=O)O)C2)cc1
InChIInChI=1S/C20H27N5O6.C2HF3O2/c1-2-3-8-30-20(29)24-16(19(27)28)11-23-17(26)10-14-9-15(25-31-14)12-4-6-13(7-5-12)18(21)22;3-2(4,5)1(6)7/h4-7,14,16H,2-3,8-11H2,1H3,(H3,21,22)(H,23,26)(H,24,29)(H,27,28);(H,6,7)/t14?,16-;/m0./s1
InChIKeyQYARBQPABBNWOS-OIBOYYEISA-N
MW547.49 g/mol
LogP1.58
Rot. Bonds11

About (2S)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

(2S)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 10030372) has the molecular formula C22H28F3N5O8 and a molecular weight of 547.49 g/mol. Its IUPAC name is (2S)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID10030372
Molecular FormulaC22H28F3N5O8
Molecular Weight547.49 g/mol
Exact Mass547.19
IUPAC Name(2S)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NC[C@H](NC(=O)OCCCC)C(=O)O)C2)cc1
InChIInChI=1S/C20H27N5O6.C2HF3O2/c1-2-3-8-30-20(29)24-16(19(27)28)11-23-17(26)10-14-9-15(25-31-14)12-4-6-13(7-5-12)18(21)22;3-2(4,5)1(6)7/h4-7,14,16H,2-3,8-11H2,1H3,(H3,21,22)(H,23,26)(H,24,29)(H,27,28);(H,6,7)/t14?,16-;/m0./s1
InChIKeyQYARBQPABBNWOS-OIBOYYEISA-N
XLogP1.58
TPSA213.49 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.49
LogP ≤ 51.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (2S)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (CID 10030372) is (2S)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NC[C@H](NC(=O)OCCCC)C(=O)O)C2)cc1.
What is the InChIKey of (2S)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is QYARBQPABBNWOS-OIBOYYEISA-N. The full InChI is InChI=1S/C20H27N5O6.C2HF3O2/c1-2-3-8-30-20(29)24-16(19(27)28)11-23-17(26)10-14-9-15(25-31-14)12-4-6-13(7-5-12)18(21)22;3-2(4,5)1(6)7/h4-7,14,16H,2-3,8-11H2,1H3,(H3,21,22)(H,23,26)(H,24,29)(H,27,28);(H,6,7)/t14?,16-;/m0./s1.
What are the key properties of (2S)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
(2S)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 547.49 g/mol, XLogP of 1.58, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10030372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).