methyl (2S)-3-[[2-[(4R,6S)-4-(4-methanehydrazonoylphenyl)-3-methyl-2-oxo-1,3-oxazinan-6-yl]acetyl]amino]-2-[(2-methylphenyl)sulfonylamino]propanoate;hydrochloride

C25H32ClN5O7S — CID 67563380

IUPACmethyl (2S)-3-[[2-[(4R,6S)-4-(4-methanehydrazonoylphenyl)-3-methyl-2-oxo-1,3-oxazinan-6-yl]acetyl]amino]-2-[(2-methylphenyl)sulfonylamino]propanoate;hydrochloride
SMILESCOC(=O)[C@H](CNC(=O)C[C@@H]1C[C@H](c2ccc(C=NN)cc2)N(C)C(=O)O1)NS(=O)(=O)c1ccccc1C.Cl
InChIInChI=1S/C25H31N5O7S.ClH/c1-16-6-4-5-7-22(16)38(34,35)29-20(24(32)36-3)15-27-23(31)13-19-12-21(30(2)25(33)37-19)18-10-8-17(9-11-18)14-28-26;/h4-11,14,19-21,29H,12-13,15,26H2,1-3H3,(H,27,31);1H/t19-,20-,21+;/m0./s1
InChIKeyYSRUQRIZIAFLDR-OBEKMTESSA-N
MW582.08 g/mol
LogP1.62
Rot. Bonds10

About methyl (2S)-3-[[2-[(4R,6S)-4-(4-methanehydrazonoylphenyl)-3-methyl-2-oxo-1,3-oxazinan-6-yl]acetyl]amino]-2-[(2-methylphenyl)sulfonylamino]propanoate;hydrochloride

methyl (2S)-3-[[2-[(4R,6S)-4-(4-methanehydrazonoylphenyl)-3-methyl-2-oxo-1,3-oxazinan-6-yl]acetyl]amino]-2-[(2-methylphenyl)sulfonylamino]propanoate;hydrochloride (PubChem CID 67563380) has the molecular formula C25H32ClN5O7S and a molecular weight of 582.08 g/mol. Its IUPAC name is methyl (2S)-3-[[2-[(4R,6S)-4-(4-methanehydrazonoylphenyl)-3-methyl-2-oxo-1,3-oxazinan-6-yl]acetyl]amino]-2-[(2-methylphenyl)sulfonylamino]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-3-[[2-[(4R,6S)-4-(4-methanehydrazonoylphenyl)-3-methyl-2-oxo-1,3-oxazinan-6-yl]acetyl]amino]-2-[(2-methylphenyl)sulfonylamino]propanoate;hydrochloride
PubChem CID67563380
Molecular FormulaC25H32ClN5O7S
Molecular Weight582.08 g/mol
Exact Mass581.17
IUPAC Namemethyl (2S)-3-[[2-[(4R,6S)-4-(4-methanehydrazonoylphenyl)-3-methyl-2-oxo-1,3-oxazinan-6-yl]acetyl]amino]-2-[(2-methylphenyl)sulfonylamino]propanoate;hydrochloride
SMILESCOC(=O)[C@H](CNC(=O)C[C@@H]1C[C@H](c2ccc(C=NN)cc2)N(C)C(=O)O1)NS(=O)(=O)c1ccccc1C.Cl
InChIInChI=1S/C25H31N5O7S.ClH/c1-16-6-4-5-7-22(16)38(34,35)29-20(24(32)36-3)15-27-23(31)13-19-12-21(30(2)25(33)37-19)18-10-8-17(9-11-18)14-28-26;/h4-11,14,19-21,29H,12-13,15,26H2,1-3H3,(H,27,31);1H/t19-,20-,21+;/m0./s1
InChIKeyYSRUQRIZIAFLDR-OBEKMTESSA-N
XLogP1.62
TPSA169.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.08
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-3-[[2-[(4S,6R)-4-(4-carbamimidoylphenyl)-3-methyl-2-oxo-1,3-oxazinan-6-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoate;2,2,2-trifluoroacetic acid
CID 67563031
(2S)-3-[[2-[(3R,5S)-3-(4-carbamimidoylphenyl)-2-methyl-1,2-oxazolidin-5-yl]acetyl]amino]-2-[(2-methylphenyl)sulfonylamino]propanoic acid;hydrochloride
CID 10347226
methyl (2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(2-methylphenyl)sulfonylamino]propanoate
CID 10625235
methyl 2-hydroxy-3-[(2-methylphenyl)sulfonylamino]propanoate
CID 113356677
(2R)-3-hydroxy-2-[(2-methylphenyl)sulfonylamino]propanoic acid
CID 80750989
methyl 3-[[2-[(E)-(4-cyanophenyl)methylideneamino]oxyacetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoate
CID 18369650
methyl 2-(benzenesulfonamido)-3-[(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]propanoate
CID 58733460
methyl 3-[3-[(E)-(4-cyanophenyl)methylideneamino]oxypropanoylamino]-2-[(3-methylphenyl)sulfonylamino]propanoate
CID 18369654
3-[[2-[4-(4-methanehydrazonoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 67601161
3-[(2-methylphenyl)sulfonylamino]-2-oxo-4-phenylbutanamide
CID 175269810
methyl 4-[(2-methylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 110821806
(2S)-3-(4-hydroxyphenyl)-2-[(2-methylphenyl)sulfonylamino]propanoic acid
CID 69341011

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[[2-[(4R,6S)-4-(4-methanehydrazonoylphenyl)-3-methyl-2-oxo-1,3-oxazinan-6-yl]acetyl]amino]-2-[(2-methylphenyl)sulfonylamino]propanoate;hydrochloride?
The IUPAC name of methyl (2S)-3-[[2-[(4R,6S)-4-(4-methanehydrazonoylphenyl)-3-methyl-2-oxo-1,3-oxazinan-6-yl]acetyl]amino]-2-[(2-methylphenyl)sulfonylamino]propanoate;hydrochloride (CID 67563380) is methyl (2S)-3-[[2-[(4R,6S)-4-(4-methanehydrazonoylphenyl)-3-methyl-2-oxo-1,3-oxazinan-6-yl]acetyl]amino]-2-[(2-methylphenyl)sulfonylamino]propanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-3-[[2-[(4R,6S)-4-(4-methanehydrazonoylphenyl)-3-methyl-2-oxo-1,3-oxazinan-6-yl]acetyl]amino]-2-[(2-methylphenyl)sulfonylamino]propanoate;hydrochloride?
The canonical SMILES for methyl (2S)-3-[[2-[(4R,6S)-4-(4-methanehydrazonoylphenyl)-3-methyl-2-oxo-1,3-oxazinan-6-yl]acetyl]amino]-2-[(2-methylphenyl)sulfonylamino]propanoate;hydrochloride is COC(=O)[C@H](CNC(=O)C[C@@H]1C[C@H](c2ccc(C=NN)cc2)N(C)C(=O)O1)NS(=O)(=O)c1ccccc1C.Cl.
What is the InChIKey of methyl (2S)-3-[[2-[(4R,6S)-4-(4-methanehydrazonoylphenyl)-3-methyl-2-oxo-1,3-oxazinan-6-yl]acetyl]amino]-2-[(2-methylphenyl)sulfonylamino]propanoate;hydrochloride?
The InChIKey is YSRUQRIZIAFLDR-OBEKMTESSA-N. The full InChI is InChI=1S/C25H31N5O7S.ClH/c1-16-6-4-5-7-22(16)38(34,35)29-20(24(32)36-3)15-27-23(31)13-19-12-21(30(2)25(33)37-19)18-10-8-17(9-11-18)14-28-26;/h4-11,14,19-21,29H,12-13,15,26H2,1-3H3,(H,27,31);1H/t19-,20-,21+;/m0./s1.
What are the key properties of methyl (2S)-3-[[2-[(4R,6S)-4-(4-methanehydrazonoylphenyl)-3-methyl-2-oxo-1,3-oxazinan-6-yl]acetyl]amino]-2-[(2-methylphenyl)sulfonylamino]propanoate;hydrochloride?
methyl (2S)-3-[[2-[(4R,6S)-4-(4-methanehydrazonoylphenyl)-3-methyl-2-oxo-1,3-oxazinan-6-yl]acetyl]amino]-2-[(2-methylphenyl)sulfonylamino]propanoate;hydrochloride has a molecular weight of 582.08 g/mol, XLogP of 1.62, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[[2-[(4R,6S)-4-(4-methanehydrazonoylphenyl)-3-methyl-2-oxo-1,3-oxazinan-6-yl]acetyl]amino]-2-[(2-methylphenyl)sulfonylamino]propanoate;hydrochloride is sourced from PubChem (CID 67563380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).