2-[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]-1,3-benzoxazole-5-carboxylic acid

C27H41N3O5 — CID 167356784

IUPAC2-[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]-1,3-benzoxazole-5-carboxylic acid
SMILESCCCCCCCCCC(=O)N[C@@H](Cc1nc2cc(C(=O)O)ccc2o1)C(=O)NCCCCCC
InChIInChI=1S/C27H41N3O5/c1-3-5-7-9-10-11-12-14-24(31)29-22(26(32)28-17-13-8-6-4-2)19-25-30-21-18-20(27(33)34)15-16-23(21)35-25/h15-16,18,22H,3-14,17,19H2,1-2H3,(H,28,32)(H,29,31)(H,33,34)/t22-/m0/s1
InChIKeyRBTSEQRSWLAVSL-QFIPXVFZSA-N
MW487.64 g/mol
LogP5.39
Rot. Bonds18

About 2-[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]-1,3-benzoxazole-5-carboxylic acid

2-[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]-1,3-benzoxazole-5-carboxylic acid (PubChem CID 167356784) has the molecular formula C27H41N3O5 and a molecular weight of 487.64 g/mol. Its IUPAC name is 2-[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]-1,3-benzoxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]-1,3-benzoxazole-5-carboxylic acid
PubChem CID167356784
Molecular FormulaC27H41N3O5
Molecular Weight487.64 g/mol
Exact Mass487.30
IUPAC Name2-[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]-1,3-benzoxazole-5-carboxylic acid
SMILESCCCCCCCCCC(=O)N[C@@H](Cc1nc2cc(C(=O)O)ccc2o1)C(=O)NCCCCCC
InChIInChI=1S/C27H41N3O5/c1-3-5-7-9-10-11-12-14-24(31)29-22(26(32)28-17-13-8-6-4-2)19-25-30-21-18-20(27(33)34)15-16-23(21)35-25/h15-16,18,22H,3-14,17,19H2,1-2H3,(H,28,32)(H,29,31)(H,33,34)/t22-/m0/s1
InChIKeyRBTSEQRSWLAVSL-QFIPXVFZSA-N
XLogP5.39
TPSA121.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.64
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-1,3-benzoxazole-5-carboxylic acid
CID 2763366
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
4-[5-[(2S)-3-(hexylamino)-2-(nonanoylamino)-3-oxopropyl]-1,3,4-thiadiazol-2-yl]benzoic acid
CID 167356786
3-[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]-4-oxoquinazoline-6-carboxylic acid
CID 167356825
3-[3-(hexylamino)-2-(nonanoylamino)-3-oxopropyl]-4-oxoquinazoline-6-carboxylic acid
CID 171579064
N-[3-(4-hydroxy-3-methylphenyl)-1-oxo-1-(tetradecylamino)propan-2-yl]tetradecanamide
CID 123562079
N-[(2S)-4-methyl-1-(octylamino)-1-oxopentan-2-yl]octadecanamide
CID 135364151
N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]docosanamide
CID 135364067
N-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]hexadecanamide
CID 135364086
N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]hexadecanamide
CID 135364087
N-[1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]heptanamide
CID 42701600
(4S)-4-(dodecanoylamino)-5-(dodecylamino)-5-oxopentanoic acid
CID 71347197

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]-1,3-benzoxazole-5-carboxylic acid?
The IUPAC name of 2-[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]-1,3-benzoxazole-5-carboxylic acid (CID 167356784) is 2-[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]-1,3-benzoxazole-5-carboxylic acid.
What is the SMILES notation for 2-[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]-1,3-benzoxazole-5-carboxylic acid?
The canonical SMILES for 2-[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]-1,3-benzoxazole-5-carboxylic acid is CCCCCCCCCC(=O)N[C@@H](Cc1nc2cc(C(=O)O)ccc2o1)C(=O)NCCCCCC.
What is the InChIKey of 2-[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]-1,3-benzoxazole-5-carboxylic acid?
The InChIKey is RBTSEQRSWLAVSL-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H41N3O5/c1-3-5-7-9-10-11-12-14-24(31)29-22(26(32)28-17-13-8-6-4-2)19-25-30-21-18-20(27(33)34)15-16-23(21)35-25/h15-16,18,22H,3-14,17,19H2,1-2H3,(H,28,32)(H,29,31)(H,33,34)/t22-/m0/s1.
What are the key properties of 2-[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]-1,3-benzoxazole-5-carboxylic acid?
2-[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]-1,3-benzoxazole-5-carboxylic acid has a molecular weight of 487.64 g/mol, XLogP of 5.39, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]-1,3-benzoxazole-5-carboxylic acid is sourced from PubChem (CID 167356784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).