(2S)-6-amino-2-[[5-(4-phenylmethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]hexanoic acid;hydrochloride

C23H26ClN3O5 — CID 139676222

IUPAC(2S)-6-amino-2-[[5-(4-phenylmethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]hexanoic acid;hydrochloride
SMILESCl.NCCCC[C@H](NC(=O)c1cc(-c2ccc(OCc3ccccc3)cc2)on1)C(=O)O
InChIInChI=1S/C23H25N3O5.ClH/c24-13-5-4-8-19(23(28)29)25-22(27)20-14-21(31-26-20)17-9-11-18(12-10-17)30-15-16-6-2-1-3-7-16;/h1-3,6-7,9-12,14,19H,4-5,8,13,15,24H2,(H,25,27)(H,28,29);1H/t19-;/m0./s1
InChIKeyYHDKOHDBXQMNQB-FYZYNONXSA-N
MW459.93 g/mol
LogP3.65
Rot. Bonds11

About (2S)-6-amino-2-[[5-(4-phenylmethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]hexanoic acid;hydrochloride

(2S)-6-amino-2-[[5-(4-phenylmethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]hexanoic acid;hydrochloride (PubChem CID 139676222) has the molecular formula C23H26ClN3O5 and a molecular weight of 459.93 g/mol. Its IUPAC name is (2S)-6-amino-2-[[5-(4-phenylmethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]hexanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-6-amino-2-[[5-(4-phenylmethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]hexanoic acid;hydrochloride
PubChem CID139676222
Molecular FormulaC23H26ClN3O5
Molecular Weight459.93 g/mol
Exact Mass459.16
IUPAC Name(2S)-6-amino-2-[[5-(4-phenylmethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]hexanoic acid;hydrochloride
SMILESCl.NCCCC[C@H](NC(=O)c1cc(-c2ccc(OCc3ccccc3)cc2)on1)C(=O)O
InChIInChI=1S/C23H25N3O5.ClH/c24-13-5-4-8-19(23(28)29)25-22(27)20-14-21(31-26-20)17-9-11-18(12-10-17)30-15-16-6-2-1-3-7-16;/h1-3,6-7,9-12,14,19H,4-5,8,13,15,24H2,(H,25,27)(H,28,29);1H/t19-;/m0./s1
InChIKeyYHDKOHDBXQMNQB-FYZYNONXSA-N
XLogP3.65
TPSA127.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[[5-(4-phenylmethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]hexanoic acid;hydrochloride with MolForge

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Related Compounds

(2S)-6-amino-2-[[5-(4-phenylmethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]hexanoic acid
CID 139676223
(2S)-6-amino-2-[[5-(4-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]hexanoic acid;hydrochloride
CID 139676212
5-phenyl-N-phenylmethoxy-1,2-oxazole-3-carboxamide
CID 4775508
(2S)-6-amino-2-[(3-phenylmethoxyphenyl)carbamoylamino]hexanoic acid
CID 69167382
(2S)-6-amino-2-[[4-[(3-fluorophenyl)methoxy]phenyl]carbamoylamino]hexanoic acid
CID 149432585
(2S)-6-amino-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]hexanoic acid
CID 7015183
(2S)-6-amino-2-(benzo[g][1,2]benzoxazole-3-carbonylamino)hexanoic acid;hydrochloride
CID 139676277
6-amino-2-[[4-[(3,5-difluorophenyl)methoxy]phenyl]carbamoylamino]hexanoic acid
CID 69109748
6-amino-2-[[2-(4-methylphenoxy)acetyl]amino]hexanoic acid
CID 171619167
N-pentan-2-yl-5-phenyl-1,2-oxazole-3-carboxamide
CID 133149969
N-[cyano-(4-phenylmethoxyphenyl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 122157704
5-[4-(2-phenylethoxy)phenyl]-1,2-oxazole-3-carboxylic acid
CID 54846814

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[5-(4-phenylmethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]hexanoic acid;hydrochloride?
The IUPAC name of (2S)-6-amino-2-[[5-(4-phenylmethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]hexanoic acid;hydrochloride (CID 139676222) is (2S)-6-amino-2-[[5-(4-phenylmethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]hexanoic acid;hydrochloride.
What is the SMILES notation for (2S)-6-amino-2-[[5-(4-phenylmethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]hexanoic acid;hydrochloride?
The canonical SMILES for (2S)-6-amino-2-[[5-(4-phenylmethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]hexanoic acid;hydrochloride is Cl.NCCCC[C@H](NC(=O)c1cc(-c2ccc(OCc3ccccc3)cc2)on1)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[5-(4-phenylmethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]hexanoic acid;hydrochloride?
The InChIKey is YHDKOHDBXQMNQB-FYZYNONXSA-N. The full InChI is InChI=1S/C23H25N3O5.ClH/c24-13-5-4-8-19(23(28)29)25-22(27)20-14-21(31-26-20)17-9-11-18(12-10-17)30-15-16-6-2-1-3-7-16;/h1-3,6-7,9-12,14,19H,4-5,8,13,15,24H2,(H,25,27)(H,28,29);1H/t19-;/m0./s1.
What are the key properties of (2S)-6-amino-2-[[5-(4-phenylmethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]hexanoic acid;hydrochloride?
(2S)-6-amino-2-[[5-(4-phenylmethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]hexanoic acid;hydrochloride has a molecular weight of 459.93 g/mol, XLogP of 3.65, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[5-(4-phenylmethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]hexanoic acid;hydrochloride is sourced from PubChem (CID 139676222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).