(2S)-2,3-diamino-5-[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-4-oxopentanoic acid

C15H19N5O4 — CID 152763441

IUPAC(2S)-2,3-diamino-5-[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-4-oxopentanoic acid
SMILES[H]/N=C(\N)c1ccc(C2=NO[C@H](CC(=O)C(N)[C@H](N)C(=O)O)C2)cc1
InChIInChI=1S/C15H19N5O4/c16-12(13(17)15(22)23)11(21)6-9-5-10(20-24-9)7-1-3-8(4-2-7)14(18)19/h1-4,9,12-13H,5-6,16-17H2,(H3,18,19)(H,22,23)/t9-,12?,13-/m0/s1
InChIKeyLZJNWVHLSXALNH-SKGBEAKQSA-N
MW333.35 g/mol
LogP-0.84
Rot. Bonds7

About (2S)-2,3-diamino-5-[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-4-oxopentanoic acid

(2S)-2,3-diamino-5-[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-4-oxopentanoic acid (PubChem CID 152763441) has the molecular formula C15H19N5O4 and a molecular weight of 333.35 g/mol. Its IUPAC name is (2S)-2,3-diamino-5-[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-4-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2,3-diamino-5-[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-4-oxopentanoic acid
PubChem CID152763441
Molecular FormulaC15H19N5O4
Molecular Weight333.35 g/mol
Exact Mass333.14
IUPAC Name(2S)-2,3-diamino-5-[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-4-oxopentanoic acid
SMILES[H]/N=C(\N)c1ccc(C2=NO[C@H](CC(=O)C(N)[C@H](N)C(=O)O)C2)cc1
InChIInChI=1S/C15H19N5O4/c16-12(13(17)15(22)23)11(21)6-9-5-10(20-24-9)7-1-3-8(4-2-7)14(18)19/h1-4,9,12-13H,5-6,16-17H2,(H3,18,19)(H,22,23)/t9-,12?,13-/m0/s1
InChIKeyLZJNWVHLSXALNH-SKGBEAKQSA-N
XLogP-0.84
TPSA177.87 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 5-0.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 (2S)-2,3-diamino-5-[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-4-oxopentanoic acid?
The IUPAC name of (2S)-2,3-diamino-5-[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-4-oxopentanoic acid (CID 152763441) is (2S)-2,3-diamino-5-[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-4-oxopentanoic acid.
What is the SMILES notation for (2S)-2,3-diamino-5-[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-4-oxopentanoic acid?
The canonical SMILES for (2S)-2,3-diamino-5-[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-4-oxopentanoic acid is [H]/N=C(\N)c1ccc(C2=NO[C@H](CC(=O)C(N)[C@H](N)C(=O)O)C2)cc1.
What is the InChIKey of (2S)-2,3-diamino-5-[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-4-oxopentanoic acid?
The InChIKey is LZJNWVHLSXALNH-SKGBEAKQSA-N. The full InChI is InChI=1S/C15H19N5O4/c16-12(13(17)15(22)23)11(21)6-9-5-10(20-24-9)7-1-3-8(4-2-7)14(18)19/h1-4,9,12-13H,5-6,16-17H2,(H3,18,19)(H,22,23)/t9-,12?,13-/m0/s1.
What are the key properties of (2S)-2,3-diamino-5-[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-4-oxopentanoic acid?
(2S)-2,3-diamino-5-[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-4-oxopentanoic acid has a molecular weight of 333.35 g/mol, XLogP of -0.84, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3-diamino-5-[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-4-oxopentanoic acid is sourced from PubChem (CID 152763441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).