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

C20H26FN5O6 — CID 10575581

IUPAC(2S)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoyl-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NC[C@H](NC(=O)OCCCC)C(=O)O)C2)c(F)c1
InChIInChI=1S/C20H26FN5O6/c1-2-3-6-31-20(30)25-16(19(28)29)10-24-17(27)9-12-8-15(26-32-12)13-5-4-11(18(22)23)7-14(13)21/h4-5,7,12,16H,2-3,6,8-10H2,1H3,(H3,22,23)(H,24,27)(H,25,30)(H,28,29)/t12?,16-/m0/s1
InChIKeyGNKIPHNEAKLXNY-INSVYWFGSA-N
MW451.46 g/mol
LogP1.09
Rot. Bonds11

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

(2S)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoyl-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid (PubChem CID 10575581) has the molecular formula C20H26FN5O6 and a molecular weight of 451.46 g/mol. Its IUPAC name is (2S)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoyl-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoyl-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid
PubChem CID10575581
Molecular FormulaC20H26FN5O6
Molecular Weight451.46 g/mol
Exact Mass451.19
IUPAC Name(2S)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoyl-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NC[C@H](NC(=O)OCCCC)C(=O)O)C2)c(F)c1
InChIInChI=1S/C20H26FN5O6/c1-2-3-6-31-20(30)25-16(19(28)29)10-24-17(27)9-12-8-15(26-32-12)13-5-4-11(18(22)23)7-14(13)21/h4-5,7,12,16H,2-3,6,8-10H2,1H3,(H3,22,23)(H,24,27)(H,25,30)(H,28,29)/t12?,16-/m0/s1
InChIKeyGNKIPHNEAKLXNY-INSVYWFGSA-N
XLogP1.09
TPSA176.19 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 51.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-carbamimidoyl-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoyl-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid (CID 10575581) is (2S)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoyl-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoyl-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoyl-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid is [H]/N=C(\N)c1ccc(C2=NOC(CC(=O)NC[C@H](NC(=O)OCCCC)C(=O)O)C2)c(F)c1.
What is the InChIKey of (2S)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoyl-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid?
The InChIKey is GNKIPHNEAKLXNY-INSVYWFGSA-N. The full InChI is InChI=1S/C20H26FN5O6/c1-2-3-6-31-20(30)25-16(19(28)29)10-24-17(27)9-12-8-15(26-32-12)13-5-4-11(18(22)23)7-14(13)21/h4-5,7,12,16H,2-3,6,8-10H2,1H3,(H3,22,23)(H,24,27)(H,25,30)(H,28,29)/t12?,16-/m0/s1.
What are the key properties of (2S)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoyl-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid?
(2S)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoyl-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid has a molecular weight of 451.46 g/mol, XLogP of 1.09, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(butoxycarbonylamino)-3-[[2-[3-(4-carbamimidoyl-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 10575581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).