methyl (2S)-2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]-pyridin-3-ylamino]propanoate

C26H26N2O4S — CID 54453578

IUPACmethyl (2S)-2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]-pyridin-3-ylamino]propanoate
SMILESCOC(=O)[C@H](C)N(C(=O)C(CSC(=O)c1ccccc1)Cc1ccccc1)c1cccnc1
InChIInChI=1S/C26H26N2O4S/c1-19(25(30)32-2)28(23-14-9-15-27-17-23)24(29)22(16-20-10-5-3-6-11-20)18-33-26(31)21-12-7-4-8-13-21/h3-15,17,19,22H,16,18H2,1-2H3/t19-,22?/m0/s1
InChIKeyWWPRRWGLEDVXPN-YDNXMHBPSA-N
MW462.57 g/mol
LogP4.41
Rot. Bonds9

About methyl (2S)-2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]-pyridin-3-ylamino]propanoate

methyl (2S)-2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]-pyridin-3-ylamino]propanoate (PubChem CID 54453578) has the molecular formula C26H26N2O4S and a molecular weight of 462.57 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]-pyridin-3-ylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]-pyridin-3-ylamino]propanoate
PubChem CID54453578
Molecular FormulaC26H26N2O4S
Molecular Weight462.57 g/mol
Exact Mass462.16
IUPAC Namemethyl (2S)-2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]-pyridin-3-ylamino]propanoate
SMILESCOC(=O)[C@H](C)N(C(=O)C(CSC(=O)c1ccccc1)Cc1ccccc1)c1cccnc1
InChIInChI=1S/C26H26N2O4S/c1-19(25(30)32-2)28(23-14-9-15-27-17-23)24(29)22(16-20-10-5-3-6-11-20)18-33-26(31)21-12-7-4-8-13-21/h3-15,17,19,22H,16,18H2,1-2H3/t19-,22?/m0/s1
InChIKeyWWPRRWGLEDVXPN-YDNXMHBPSA-N
XLogP4.41
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(4-pyrazin-2-ylphenyl)propanoate
CID 19604201
methyl (2S)-2-[[2-(benzoylsulfanylmethyl)-3-pyridin-3-ylpropanoyl]amino]-3-[4-(1,3-thiazol-2-yl)phenyl]propanoate
CID 54562179
2-anilino-2-[[2-benzyl-3-(pyridine-3-carbonylsulfanyl)propanoyl]amino]pentanedioic acid
CID 19022732
methyl 2-(pyridin-3-ylmethyl)pentanoate
CID 174237588
(3S)-3-amino-4-(N-[(2S)-1-methoxy-1-oxopropan-2-yl]anilino)-4-oxobutanoic acid
CID 18610669
methyl 2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoate
CID 19604177
methyl 3-methyl-2-[methyl(pyridin-3-ylmethyl)carbamoyl]butanoate
CID 115188075
2-methyl-1-phenyl-3-pyridin-3-ylpropan-1-one
CID 104845055
methyl (2R,3R)-2,3-dimethyl-4-phenylbutanoate
CID 170849387
2-amino-3-methoxy-N-methyl-N-pyridin-3-ylpropanamide
CID 81088465
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl (2S)-2-(pyridin-3-ylmethylamino)propanoate
CID 43723601

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]-pyridin-3-ylamino]propanoate?
The IUPAC name of methyl (2S)-2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]-pyridin-3-ylamino]propanoate (CID 54453578) is methyl (2S)-2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]-pyridin-3-ylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]-pyridin-3-ylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]-pyridin-3-ylamino]propanoate is COC(=O)[C@H](C)N(C(=O)C(CSC(=O)c1ccccc1)Cc1ccccc1)c1cccnc1.
What is the InChIKey of methyl (2S)-2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]-pyridin-3-ylamino]propanoate?
The InChIKey is WWPRRWGLEDVXPN-YDNXMHBPSA-N. The full InChI is InChI=1S/C26H26N2O4S/c1-19(25(30)32-2)28(23-14-9-15-27-17-23)24(29)22(16-20-10-5-3-6-11-20)18-33-26(31)21-12-7-4-8-13-21/h3-15,17,19,22H,16,18H2,1-2H3/t19-,22?/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]-pyridin-3-ylamino]propanoate?
methyl (2S)-2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]-pyridin-3-ylamino]propanoate has a molecular weight of 462.57 g/mol, XLogP of 4.41, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]-pyridin-3-ylamino]propanoate is sourced from PubChem (CID 54453578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).