tert-butyl 3-[(4S,5S)-4-(hydroxycarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazol-4-yl]propanoate

C21H30N2O7 — CID 23748833

IUPACtert-butyl 3-[(4S,5S)-4-(hydroxycarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazol-4-yl]propanoate
SMILESC[C@@H]1OC(c2ccc(OCCCO)cc2)=N[C@]1(CCC(=O)OC(C)(C)C)C(=O)NO
InChIInChI=1S/C21H30N2O7/c1-14-21(19(26)23-27,11-10-17(25)30-20(2,3)4)22-18(29-14)15-6-8-16(9-7-15)28-13-5-12-24/h6-9,14,24,27H,5,10-13H2,1-4H3,(H,23,26)/t14-,21-/m0/s1
InChIKeyRKPNDTCXELVSPQ-QKKBWIMNSA-N
MW422.48 g/mol
LogP1.98
Rot. Bonds9

About tert-butyl 3-[(4S,5S)-4-(hydroxycarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazol-4-yl]propanoate

tert-butyl 3-[(4S,5S)-4-(hydroxycarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazol-4-yl]propanoate (PubChem CID 23748833) has the molecular formula C21H30N2O7 and a molecular weight of 422.48 g/mol. Its IUPAC name is tert-butyl 3-[(4S,5S)-4-(hydroxycarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazol-4-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(4S,5S)-4-(hydroxycarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazol-4-yl]propanoate
PubChem CID23748833
Molecular FormulaC21H30N2O7
Molecular Weight422.48 g/mol
Exact Mass422.21
IUPAC Nametert-butyl 3-[(4S,5S)-4-(hydroxycarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazol-4-yl]propanoate
SMILESC[C@@H]1OC(c2ccc(OCCCO)cc2)=N[C@]1(CCC(=O)OC(C)(C)C)C(=O)NO
InChIInChI=1S/C21H30N2O7/c1-14-21(19(26)23-27,11-10-17(25)30-20(2,3)4)22-18(29-14)15-6-8-16(9-7-15)28-13-5-12-24/h6-9,14,24,27H,5,10-13H2,1-4H3,(H,23,26)/t14-,21-/m0/s1
InChIKeyRKPNDTCXELVSPQ-QKKBWIMNSA-N
XLogP1.98
TPSA126.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[(4R,5R)-4-(9H-fluoren-9-ylcarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazol-4-yl]propanoate
CID 23778093
tert-butyl 3-[(4S,5S)-5-(4-bromophenyl)-4-[(1,3-dihydroxypropan-2-ylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
CID 23919254
tert-butyl 3-[(4S,5S)-5-(2-bromophenyl)-4-(dimethylaminocarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
CID 23975801
tert-butyl 3-[(4S,5S)-5-(4-bromophenyl)-4-[(cyclopropylmethylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
CID 23947171
tert-butyl 3-[(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-[(2-phenylethylamino)carbamoyl]-5H-1,3-oxazol-4-yl]propanoate
CID 23777191
tert-butyl 3-[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-4-(2-methylpropylcarbamoyl)-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate
CID 23777532
tert-butyl 3-[(4R,5R)-4-(butylcarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate
CID 23806624
tert-butyl 3-[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-(3-phenylpropylcarbamoyl)-5H-1,3-oxazol-4-yl]propanoate
CID 23836038
tert-butyl 3-[(4S,5S)-4-[(2,2-diphenylethylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate
CID 23777339
tert-butyl 3-[(4R,5R)-4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
CID 23948018
tert-butyl 3-[(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-(piperidine-1-carbonyl)-5H-1,3-oxazol-4-yl]propanoate
CID 23863215
tert-butyl 3-[(4S,5S)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(naphthalen-1-ylmethylamino)carbamoyl]-5H-1,3-oxazol-4-yl]propanoate
CID 23975878

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4S,5S)-4-(hydroxycarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazol-4-yl]propanoate?
The IUPAC name of tert-butyl 3-[(4S,5S)-4-(hydroxycarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazol-4-yl]propanoate (CID 23748833) is tert-butyl 3-[(4S,5S)-4-(hydroxycarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazol-4-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[(4S,5S)-4-(hydroxycarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazol-4-yl]propanoate?
The canonical SMILES for tert-butyl 3-[(4S,5S)-4-(hydroxycarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazol-4-yl]propanoate is C[C@@H]1OC(c2ccc(OCCCO)cc2)=N[C@]1(CCC(=O)OC(C)(C)C)C(=O)NO.
What is the InChIKey of tert-butyl 3-[(4S,5S)-4-(hydroxycarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazol-4-yl]propanoate?
The InChIKey is RKPNDTCXELVSPQ-QKKBWIMNSA-N. The full InChI is InChI=1S/C21H30N2O7/c1-14-21(19(26)23-27,11-10-17(25)30-20(2,3)4)22-18(29-14)15-6-8-16(9-7-15)28-13-5-12-24/h6-9,14,24,27H,5,10-13H2,1-4H3,(H,23,26)/t14-,21-/m0/s1.
What are the key properties of tert-butyl 3-[(4S,5S)-4-(hydroxycarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazol-4-yl]propanoate?
tert-butyl 3-[(4S,5S)-4-(hydroxycarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazol-4-yl]propanoate has a molecular weight of 422.48 g/mol, XLogP of 1.98, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4S,5S)-4-(hydroxycarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazol-4-yl]propanoate is sourced from PubChem (CID 23748833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).