2-[(3S,5R)-3-(4-butoxycarbonyl-2-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetic acid

C17H23N3O5 — CID 54375613

IUPAC2-[(3S,5R)-3-(4-butoxycarbonyl-2-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetic acid
SMILES[H]/N=C(\N)c1cc(C(=O)OCCCC)ccc1[C@@H]1C[C@H](CC(=O)O)ON1
InChIInChI=1S/C17H23N3O5/c1-2-3-6-24-17(23)10-4-5-12(13(7-10)16(18)19)14-8-11(25-20-14)9-15(21)22/h4-5,7,11,14,20H,2-3,6,8-9H2,1H3,(H3,18,19)(H,21,22)/t11-,14+/m1/s1
InChIKeyUWGYRHWKKADSKI-RISCZKNCSA-N
MW349.39 g/mol
LogP1.74
Rot. Bonds8

About 2-[(3S,5R)-3-(4-butoxycarbonyl-2-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetic acid

2-[(3S,5R)-3-(4-butoxycarbonyl-2-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetic acid (PubChem CID 54375613) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is 2-[(3S,5R)-3-(4-butoxycarbonyl-2-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,5R)-3-(4-butoxycarbonyl-2-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetic acid
PubChem CID54375613
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Name2-[(3S,5R)-3-(4-butoxycarbonyl-2-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetic acid
SMILES[H]/N=C(\N)c1cc(C(=O)OCCCC)ccc1[C@@H]1C[C@H](CC(=O)O)ON1
InChIInChI=1S/C17H23N3O5/c1-2-3-6-24-17(23)10-4-5-12(13(7-10)16(18)19)14-8-11(25-20-14)9-15(21)22/h4-5,7,11,14,20H,2-3,6,8-9H2,1H3,(H3,18,19)(H,21,22)/t11-,14+/m1/s1
InChIKeyUWGYRHWKKADSKI-RISCZKNCSA-N
XLogP1.74
TPSA134.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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Related Compounds

2-(butoxycarbonylamino)-3-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]propanoic acid;hydrochloride
CID 67623675
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl 3-carbamoylbenzoate
CID 112725414
4-decoxycarbonylphthalic acid
CID 22757980
2-O-butyl 1-O,4-O-dihexyl benzene-1,2,4-tricarboxylate
CID 175702840
(111C)butyl benzoate
CID 11994383
butyl 4-(diethylamino)-3-methylbenzoate
CID 174733278
dioctyl benzene-1,3-dicarboxylate;phthalic acid
CID 161370491
lithium 2-[3-[6-carbamimidoyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-1,2-oxazolidin-5-yl]acetate
CID 70070794
(3-butoxycarbonylphenyl)boronic acid
CID 11183638
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
butyl benzoate;methane
CID 174523775

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-3-(4-butoxycarbonyl-2-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(3S,5R)-3-(4-butoxycarbonyl-2-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetic acid (CID 54375613) is 2-[(3S,5R)-3-(4-butoxycarbonyl-2-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(3S,5R)-3-(4-butoxycarbonyl-2-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(3S,5R)-3-(4-butoxycarbonyl-2-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetic acid is [H]/N=C(\N)c1cc(C(=O)OCCCC)ccc1[C@@H]1C[C@H](CC(=O)O)ON1.
What is the InChIKey of 2-[(3S,5R)-3-(4-butoxycarbonyl-2-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetic acid?
The InChIKey is UWGYRHWKKADSKI-RISCZKNCSA-N. The full InChI is InChI=1S/C17H23N3O5/c1-2-3-6-24-17(23)10-4-5-12(13(7-10)16(18)19)14-8-11(25-20-14)9-15(21)22/h4-5,7,11,14,20H,2-3,6,8-9H2,1H3,(H3,18,19)(H,21,22)/t11-,14+/m1/s1.
What are the key properties of 2-[(3S,5R)-3-(4-butoxycarbonyl-2-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetic acid?
2-[(3S,5R)-3-(4-butoxycarbonyl-2-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetic acid has a molecular weight of 349.39 g/mol, XLogP of 1.74, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R)-3-(4-butoxycarbonyl-2-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetic acid is sourced from PubChem (CID 54375613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).