methyl (2S)-2-amino-3-[(2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-4-methyl-3-oxo-1,4-benzoxazin-6-yl]propanoate;hydrochloride

C26H25Cl3N2O5 — CID 66922968

IUPACmethyl (2S)-2-amino-3-[(2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-4-methyl-3-oxo-1,4-benzoxazin-6-yl]propanoate;hydrochloride
SMILESCOC(=O)[C@@H](N)Cc1ccc2c(c1)N(C)C(=O)[C@H](c1ccc(OCc3ccc(Cl)c(Cl)c3)cc1)O2.Cl
InChIInChI=1S/C26H24Cl2N2O5.ClH/c1-30-22-13-15(12-21(29)26(32)33-2)4-10-23(22)35-24(25(30)31)17-5-7-18(8-6-17)34-14-16-3-9-19(27)20(28)11-16;/h3-11,13,21,24H,12,14,29H2,1-2H3;1H/t21-,24-;/m0./s1
InChIKeyYJEMPXNNDQRUNK-TUYUPMGOSA-N
MW551.85 g/mol
LogP5.13
Rot. Bonds7

About methyl (2S)-2-amino-3-[(2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-4-methyl-3-oxo-1,4-benzoxazin-6-yl]propanoate;hydrochloride

methyl (2S)-2-amino-3-[(2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-4-methyl-3-oxo-1,4-benzoxazin-6-yl]propanoate;hydrochloride (PubChem CID 66922968) has the molecular formula C26H25Cl3N2O5 and a molecular weight of 551.85 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-[(2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-4-methyl-3-oxo-1,4-benzoxazin-6-yl]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-[(2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-4-methyl-3-oxo-1,4-benzoxazin-6-yl]propanoate;hydrochloride
PubChem CID66922968
Molecular FormulaC26H25Cl3N2O5
Molecular Weight551.85 g/mol
Exact Mass550.08
IUPAC Namemethyl (2S)-2-amino-3-[(2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-4-methyl-3-oxo-1,4-benzoxazin-6-yl]propanoate;hydrochloride
SMILESCOC(=O)[C@@H](N)Cc1ccc2c(c1)N(C)C(=O)[C@H](c1ccc(OCc3ccc(Cl)c(Cl)c3)cc1)O2.Cl
InChIInChI=1S/C26H24Cl2N2O5.ClH/c1-30-22-13-15(12-21(29)26(32)33-2)4-10-23(22)35-24(25(30)31)17-5-7-18(8-6-17)34-14-16-3-9-19(27)20(28)11-16;/h3-11,13,21,24H,12,14,29H2,1-2H3;1H/t21-,24-;/m0./s1
InChIKeyYJEMPXNNDQRUNK-TUYUPMGOSA-N
XLogP5.13
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.85
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-amino-3-[(2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-4-methyl-3-oxo-1,4-benzoxazin-6-yl]propanoate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-[(2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-4-methyl-3-oxo-1,4-benzoxazin-6-yl]propanoate;hydrochloride?
The IUPAC name of methyl (2S)-2-amino-3-[(2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-4-methyl-3-oxo-1,4-benzoxazin-6-yl]propanoate;hydrochloride (CID 66922968) is methyl (2S)-2-amino-3-[(2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-4-methyl-3-oxo-1,4-benzoxazin-6-yl]propanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-amino-3-[(2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-4-methyl-3-oxo-1,4-benzoxazin-6-yl]propanoate;hydrochloride?
The canonical SMILES for methyl (2S)-2-amino-3-[(2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-4-methyl-3-oxo-1,4-benzoxazin-6-yl]propanoate;hydrochloride is COC(=O)[C@@H](N)Cc1ccc2c(c1)N(C)C(=O)[C@H](c1ccc(OCc3ccc(Cl)c(Cl)c3)cc1)O2.Cl.
What is the InChIKey of methyl (2S)-2-amino-3-[(2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-4-methyl-3-oxo-1,4-benzoxazin-6-yl]propanoate;hydrochloride?
The InChIKey is YJEMPXNNDQRUNK-TUYUPMGOSA-N. The full InChI is InChI=1S/C26H24Cl2N2O5.ClH/c1-30-22-13-15(12-21(29)26(32)33-2)4-10-23(22)35-24(25(30)31)17-5-7-18(8-6-17)34-14-16-3-9-19(27)20(28)11-16;/h3-11,13,21,24H,12,14,29H2,1-2H3;1H/t21-,24-;/m0./s1.
What are the key properties of methyl (2S)-2-amino-3-[(2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-4-methyl-3-oxo-1,4-benzoxazin-6-yl]propanoate;hydrochloride?
methyl (2S)-2-amino-3-[(2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-4-methyl-3-oxo-1,4-benzoxazin-6-yl]propanoate;hydrochloride has a molecular weight of 551.85 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-[(2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-4-methyl-3-oxo-1,4-benzoxazin-6-yl]propanoate;hydrochloride is sourced from PubChem (CID 66922968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).