(2R,3R)-6-[methoxy(methyl)amino]-2-[(4-methoxyphenyl)methylsulfanyl]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid

C24H30N2O7S — CID 11145404

IUPAC(2R,3R)-6-[methoxy(methyl)amino]-2-[(4-methoxyphenyl)methylsulfanyl]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCOc1ccc(CS[C@@H](C(=O)O)[C@@H](CCC(=O)N(C)OC)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C24H30N2O7S/c1-26(32-3)21(27)14-13-20(25-24(30)33-15-17-7-5-4-6-8-17)22(23(28)29)34-16-18-9-11-19(31-2)12-10-18/h4-12,20,22H,13-16H2,1-3H3,(H,25,30)(H,28,29)/t20-,22-/m1/s1
InChIKeyFDWDVTROZVTIAZ-IFMALSPDSA-N
MW490.58 g/mol
LogP3.48
Rot. Bonds13

About (2R,3R)-6-[methoxy(methyl)amino]-2-[(4-methoxyphenyl)methylsulfanyl]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid

(2R,3R)-6-[methoxy(methyl)amino]-2-[(4-methoxyphenyl)methylsulfanyl]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid (PubChem CID 11145404) has the molecular formula C24H30N2O7S and a molecular weight of 490.58 g/mol. Its IUPAC name is (2R,3R)-6-[methoxy(methyl)amino]-2-[(4-methoxyphenyl)methylsulfanyl]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name(2R,3R)-6-[methoxy(methyl)amino]-2-[(4-methoxyphenyl)methylsulfanyl]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid
PubChem CID11145404
Molecular FormulaC24H30N2O7S
Molecular Weight490.58 g/mol
Exact Mass490.18
IUPAC Name(2R,3R)-6-[methoxy(methyl)amino]-2-[(4-methoxyphenyl)methylsulfanyl]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCOc1ccc(CS[C@@H](C(=O)O)[C@@H](CCC(=O)N(C)OC)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C24H30N2O7S/c1-26(32-3)21(27)14-13-20(25-24(30)33-15-17-7-5-4-6-8-17)22(23(28)29)34-16-18-9-11-19(31-2)12-10-18/h4-12,20,22H,13-16H2,1-3H3,(H,25,30)(H,28,29)/t20-,22-/m1/s1
InChIKeyFDWDVTROZVTIAZ-IFMALSPDSA-N
XLogP3.48
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-2-[(4-methoxyphenyl)methylsulfanyl]-6-oxo-3-(phenylmethoxycarbonylamino)heptanoic acid
CID 101003151
methyl 3-[(4-methoxyphenyl)methylsulfanyl]-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 68973009
(E)-6-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-3-(phenylmethoxycarbonylamino)hex-1-ene-1-sulfonic acid
CID 87445104
benzyl N-[(2S)-1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10469699
(2R)-3-hydroxy-2-[(4-methoxyphenyl)methoxycarbonylamino]propanoic acid
CID 18611397
benzyl N-[11-[methoxy(methyl)amino]-11-oxoundecyl]carbamate
CID 59544023
(E)-4-[(4-methoxyphenyl)methylsulfanyl]-4-phenyl-3-(phenylmethoxycarbonylamino)but-1-ene-1-sulfonic acid
CID 87446616
benzyl 2-butan-2-yl-5-[methoxy(methyl)amino]-5-oxopentanoate
CID 91041823
ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10522314
benzyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo(1,2,3-13C3)propan-2-yl]carbamate
CID 73292966
(2S,3R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid
CID 91872587
(2R)-2-[[(5R)-6-[(4-methoxyphenyl)methoxy]-5-[(4-methoxyphenyl)methoxycarbonylamino]-6-oxohexanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid
CID 10746994

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-6-[methoxy(methyl)amino]-2-[(4-methoxyphenyl)methylsulfanyl]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of (2R,3R)-6-[methoxy(methyl)amino]-2-[(4-methoxyphenyl)methylsulfanyl]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid (CID 11145404) is (2R,3R)-6-[methoxy(methyl)amino]-2-[(4-methoxyphenyl)methylsulfanyl]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for (2R,3R)-6-[methoxy(methyl)amino]-2-[(4-methoxyphenyl)methylsulfanyl]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for (2R,3R)-6-[methoxy(methyl)amino]-2-[(4-methoxyphenyl)methylsulfanyl]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid is COc1ccc(CS[C@@H](C(=O)O)[C@@H](CCC(=O)N(C)OC)NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of (2R,3R)-6-[methoxy(methyl)amino]-2-[(4-methoxyphenyl)methylsulfanyl]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid?
The InChIKey is FDWDVTROZVTIAZ-IFMALSPDSA-N. The full InChI is InChI=1S/C24H30N2O7S/c1-26(32-3)21(27)14-13-20(25-24(30)33-15-17-7-5-4-6-8-17)22(23(28)29)34-16-18-9-11-19(31-2)12-10-18/h4-12,20,22H,13-16H2,1-3H3,(H,25,30)(H,28,29)/t20-,22-/m1/s1.
What are the key properties of (2R,3R)-6-[methoxy(methyl)amino]-2-[(4-methoxyphenyl)methylsulfanyl]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid?
(2R,3R)-6-[methoxy(methyl)amino]-2-[(4-methoxyphenyl)methylsulfanyl]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid has a molecular weight of 490.58 g/mol, XLogP of 3.48, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-6-[methoxy(methyl)amino]-2-[(4-methoxyphenyl)methylsulfanyl]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 11145404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).