(2S)-2-[(5-hydroxy-2-phenyl-1,3-oxazol-4-yl)methylideneamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C20H25N3O6 — CID 135404940

IUPAC(2S)-2-[(5-hydroxy-2-phenyl-1,3-oxazol-4-yl)methylideneamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC(C)(C)OC(=O)NCCC[C@H](/N=C/c1nc(-c2ccccc2)oc1O)C(=O)O
InChIInChI=1S/C20H25N3O6/c1-20(2,3)29-19(27)21-11-7-10-14(17(24)25)22-12-15-18(26)28-16(23-15)13-8-5-4-6-9-13/h4-6,8-9,12,14,26H,7,10-11H2,1-3H3,(H,21,27)(H,24,25)/b22-12+/t14-/m0/s1
InChIKeyIBXNJQKOEAJYSU-OFJBCHTGSA-N
MW403.44 g/mol
LogP3.22
Rot. Bonds8

About (2S)-2-[(5-hydroxy-2-phenyl-1,3-oxazol-4-yl)methylideneamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

(2S)-2-[(5-hydroxy-2-phenyl-1,3-oxazol-4-yl)methylideneamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 135404940) has the molecular formula C20H25N3O6 and a molecular weight of 403.44 g/mol. Its IUPAC name is (2S)-2-[(5-hydroxy-2-phenyl-1,3-oxazol-4-yl)methylideneamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-hydroxy-2-phenyl-1,3-oxazol-4-yl)methylideneamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
PubChem CID135404940
Molecular FormulaC20H25N3O6
Molecular Weight403.44 g/mol
Exact Mass403.17
IUPAC Name(2S)-2-[(5-hydroxy-2-phenyl-1,3-oxazol-4-yl)methylideneamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC(C)(C)OC(=O)NCCC[C@H](/N=C/c1nc(-c2ccccc2)oc1O)C(=O)O
InChIInChI=1S/C20H25N3O6/c1-20(2,3)29-19(27)21-11-7-10-14(17(24)25)22-12-15-18(26)28-16(23-15)13-8-5-4-6-9-13/h4-6,8-9,12,14,26H,7,10-11H2,1-3H3,(H,21,27)(H,24,25)/b22-12+/t14-/m0/s1
InChIKeyIBXNJQKOEAJYSU-OFJBCHTGSA-N
XLogP3.22
TPSA134.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[5-[(5-ethoxy-2-phenyl-1,3-oxazole-4-carbonyl)amino]pentyl]carbamate
CID 11633090
(2S)-2-(benzylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 101104055
tert-butyl N-[2-[(5-phenyl-1,2,4-oxadiazol-3-yl)amino]ethyl]carbamate
CID 133482508
(2S)-2-(iodoamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 163663176
(2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 54264937
4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylphenyl)butanoic acid
CID 175539402
4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-tripyridin-2-ylphosphanium
CID 159133812
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoline-2-carboxylic acid
CID 157399195
(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenoxycarbonylamino)hexanoic acid
CID 10981399
tert-butyl N-[(5S)-5,6-bis[(2-hydroxyphenyl)methylideneamino]hexyl]carbamate;copper
CID 135501133
2-[[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamoyl]benzoic acid
CID 54757131
benzyl N-[(2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate
CID 87844984

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-hydroxy-2-phenyl-1,3-oxazol-4-yl)methylideneamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The IUPAC name of (2S)-2-[(5-hydroxy-2-phenyl-1,3-oxazol-4-yl)methylideneamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 135404940) is (2S)-2-[(5-hydroxy-2-phenyl-1,3-oxazol-4-yl)methylideneamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-[(5-hydroxy-2-phenyl-1,3-oxazol-4-yl)methylideneamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The canonical SMILES for (2S)-2-[(5-hydroxy-2-phenyl-1,3-oxazol-4-yl)methylideneamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is CC(C)(C)OC(=O)NCCC[C@H](/N=C/c1nc(-c2ccccc2)oc1O)C(=O)O.
What is the InChIKey of (2S)-2-[(5-hydroxy-2-phenyl-1,3-oxazol-4-yl)methylideneamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The InChIKey is IBXNJQKOEAJYSU-OFJBCHTGSA-N. The full InChI is InChI=1S/C20H25N3O6/c1-20(2,3)29-19(27)21-11-7-10-14(17(24)25)22-12-15-18(26)28-16(23-15)13-8-5-4-6-9-13/h4-6,8-9,12,14,26H,7,10-11H2,1-3H3,(H,21,27)(H,24,25)/b22-12+/t14-/m0/s1.
What are the key properties of (2S)-2-[(5-hydroxy-2-phenyl-1,3-oxazol-4-yl)methylideneamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
(2S)-2-[(5-hydroxy-2-phenyl-1,3-oxazol-4-yl)methylideneamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 403.44 g/mol, XLogP of 3.22, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-hydroxy-2-phenyl-1,3-oxazol-4-yl)methylideneamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 135404940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).