3-[[2-[(5S)-3-[4-(N'-pentylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid

C20H28N4O4 — CID 101141990

IUPAC3-[[2-[(5S)-3-[4-(N'-pentylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid
SMILESCCCCC/N=C(\N)c1ccc(C2=NO[C@H](CC(=O)NCCC(=O)O)C2)cc1
InChIInChI=1S/C20H28N4O4/c1-2-3-4-10-23-20(21)15-7-5-14(6-8-15)17-12-16(28-24-17)13-18(25)22-11-9-19(26)27/h5-8,16H,2-4,9-13H2,1H3,(H2,21,23)(H,22,25)(H,26,27)/t16-/m0/s1
InChIKeySECNBFOAVBDGBV-INIZCTEOSA-N
MW388.47 g/mol
LogP2.06
Rot. Bonds11

About 3-[[2-[(5S)-3-[4-(N'-pentylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid

3-[[2-[(5S)-3-[4-(N'-pentylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid (PubChem CID 101141990) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is 3-[[2-[(5S)-3-[4-(N'-pentylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[(5S)-3-[4-(N'-pentylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid
PubChem CID101141990
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC Name3-[[2-[(5S)-3-[4-(N'-pentylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid
SMILESCCCCC/N=C(\N)c1ccc(C2=NO[C@H](CC(=O)NCCC(=O)O)C2)cc1
InChIInChI=1S/C20H28N4O4/c1-2-3-4-10-23-20(21)15-7-5-14(6-8-15)17-12-16(28-24-17)13-18(25)22-11-9-19(26)27/h5-8,16H,2-4,9-13H2,1H3,(H2,21,23)(H,22,25)(H,26,27)/t16-/m0/s1
InChIKeySECNBFOAVBDGBV-INIZCTEOSA-N
XLogP2.06
TPSA126.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 3-[[2-[(5S)-3-[4-(N'-pentylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[(5S)-3-[4-(N'-pentylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid (CID 101141990) is 3-[[2-[(5S)-3-[4-(N'-pentylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[(5S)-3-[4-(N'-pentylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[(5S)-3-[4-(N'-pentylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid is CCCCC/N=C(\N)c1ccc(C2=NO[C@H](CC(=O)NCCC(=O)O)C2)cc1.
What is the InChIKey of 3-[[2-[(5S)-3-[4-(N'-pentylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid?
The InChIKey is SECNBFOAVBDGBV-INIZCTEOSA-N. The full InChI is InChI=1S/C20H28N4O4/c1-2-3-4-10-23-20(21)15-7-5-14(6-8-15)17-12-16(28-24-17)13-18(25)22-11-9-19(26)27/h5-8,16H,2-4,9-13H2,1H3,(H2,21,23)(H,22,25)(H,26,27)/t16-/m0/s1.
What are the key properties of 3-[[2-[(5S)-3-[4-(N'-pentylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid?
3-[[2-[(5S)-3-[4-(N'-pentylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid has a molecular weight of 388.47 g/mol, XLogP of 2.06, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(5S)-3-[4-(N'-pentylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 101141990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).