(2S)-2-amino-2-[[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]methyl]-3-(2-methylphenyl)-3-oxopropanoic acid

C23H27N5O5 — CID 54469646

IUPAC(2S)-2-amino-2-[[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]methyl]-3-(2-methylphenyl)-3-oxopropanoic acid
SMILES[H]/N=C(\N)c1ccc([C@@H]2C[C@H](CC(=O)NC[C@@](N)(C(=O)O)C(=O)c3ccccc3C)ON2)cc1
InChIInChI=1S/C23H27N5O5/c1-13-4-2-3-5-17(13)20(30)23(26,22(31)32)12-27-19(29)11-16-10-18(28-33-16)14-6-8-15(9-7-14)21(24)25/h2-9,16,18,28H,10-12,26H2,1H3,(H3,24,25)(H,27,29)(H,31,32)/t16-,18+,23+/m1/s1
InChIKeyXHKCMJJNJNJGCG-QSAZIKIQSA-N
MW453.50 g/mol
LogP0.78
Rot. Bonds9

About (2S)-2-amino-2-[[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]methyl]-3-(2-methylphenyl)-3-oxopropanoic acid

(2S)-2-amino-2-[[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]methyl]-3-(2-methylphenyl)-3-oxopropanoic acid (PubChem CID 54469646) has the molecular formula C23H27N5O5 and a molecular weight of 453.50 g/mol. Its IUPAC name is (2S)-2-amino-2-[[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]methyl]-3-(2-methylphenyl)-3-oxopropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-[[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]methyl]-3-(2-methylphenyl)-3-oxopropanoic acid
PubChem CID54469646
Molecular FormulaC23H27N5O5
Molecular Weight453.50 g/mol
Exact Mass453.20
IUPAC Name(2S)-2-amino-2-[[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]methyl]-3-(2-methylphenyl)-3-oxopropanoic acid
SMILES[H]/N=C(\N)c1ccc([C@@H]2C[C@H](CC(=O)NC[C@@](N)(C(=O)O)C(=O)c3ccccc3C)ON2)cc1
InChIInChI=1S/C23H27N5O5/c1-13-4-2-3-5-17(13)20(30)23(26,22(31)32)12-27-19(29)11-16-10-18(28-33-16)14-6-8-15(9-7-14)21(24)25/h2-9,16,18,28H,10-12,26H2,1H3,(H3,24,25)(H,27,29)(H,31,32)/t16-,18+,23+/m1/s1
InChIKeyXHKCMJJNJNJGCG-QSAZIKIQSA-N
XLogP0.78
TPSA180.62 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.50
LogP ≤ 50.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-amino-2-[[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]methyl]-3-(2-methylphenyl)-3-oxopropanoic acid?
The IUPAC name of (2S)-2-amino-2-[[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]methyl]-3-(2-methylphenyl)-3-oxopropanoic acid (CID 54469646) is (2S)-2-amino-2-[[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]methyl]-3-(2-methylphenyl)-3-oxopropanoic acid.
What is the SMILES notation for (2S)-2-amino-2-[[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]methyl]-3-(2-methylphenyl)-3-oxopropanoic acid?
The canonical SMILES for (2S)-2-amino-2-[[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]methyl]-3-(2-methylphenyl)-3-oxopropanoic acid is [H]/N=C(\N)c1ccc([C@@H]2C[C@H](CC(=O)NC[C@@](N)(C(=O)O)C(=O)c3ccccc3C)ON2)cc1.
What is the InChIKey of (2S)-2-amino-2-[[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]methyl]-3-(2-methylphenyl)-3-oxopropanoic acid?
The InChIKey is XHKCMJJNJNJGCG-QSAZIKIQSA-N. The full InChI is InChI=1S/C23H27N5O5/c1-13-4-2-3-5-17(13)20(30)23(26,22(31)32)12-27-19(29)11-16-10-18(28-33-16)14-6-8-15(9-7-14)21(24)25/h2-9,16,18,28H,10-12,26H2,1H3,(H3,24,25)(H,27,29)(H,31,32)/t16-,18+,23+/m1/s1.
What are the key properties of (2S)-2-amino-2-[[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]methyl]-3-(2-methylphenyl)-3-oxopropanoic acid?
(2S)-2-amino-2-[[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]methyl]-3-(2-methylphenyl)-3-oxopropanoic acid has a molecular weight of 453.50 g/mol, XLogP of 0.78, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]methyl]-3-(2-methylphenyl)-3-oxopropanoic acid is sourced from PubChem (CID 54469646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).