methyl (2S)-2-[[2-(benzoylsulfanylmethyl)-3-pyridin-3-ylpropanoyl]amino]-3-[4-(1,3-thiazol-2-yl)phenyl]propanoate

C29H27N3O4S2 — CID 54562179

IUPACmethyl (2S)-2-[[2-(benzoylsulfanylmethyl)-3-pyridin-3-ylpropanoyl]amino]-3-[4-(1,3-thiazol-2-yl)phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2nccs2)cc1)NC(=O)C(CSC(=O)c1ccccc1)Cc1cccnc1
InChIInChI=1S/C29H27N3O4S2/c1-36-28(34)25(17-20-9-11-22(12-10-20)27-31-14-15-37-27)32-26(33)24(16-21-6-5-13-30-18-21)19-38-29(35)23-7-3-2-4-8-23/h2-15,18,24-25H,16-17,19H2,1H3,(H,32,33)/t24?,25-/m0/s1
InChIKeyZRIMQZXATCDHTO-BBMPLOMVSA-N
MW545.69 g/mol
LogP4.84
Rot. Bonds11

About methyl (2S)-2-[[2-(benzoylsulfanylmethyl)-3-pyridin-3-ylpropanoyl]amino]-3-[4-(1,3-thiazol-2-yl)phenyl]propanoate

methyl (2S)-2-[[2-(benzoylsulfanylmethyl)-3-pyridin-3-ylpropanoyl]amino]-3-[4-(1,3-thiazol-2-yl)phenyl]propanoate (PubChem CID 54562179) has the molecular formula C29H27N3O4S2 and a molecular weight of 545.69 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(benzoylsulfanylmethyl)-3-pyridin-3-ylpropanoyl]amino]-3-[4-(1,3-thiazol-2-yl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(benzoylsulfanylmethyl)-3-pyridin-3-ylpropanoyl]amino]-3-[4-(1,3-thiazol-2-yl)phenyl]propanoate
PubChem CID54562179
Molecular FormulaC29H27N3O4S2
Molecular Weight545.69 g/mol
Exact Mass545.14
IUPAC Namemethyl (2S)-2-[[2-(benzoylsulfanylmethyl)-3-pyridin-3-ylpropanoyl]amino]-3-[4-(1,3-thiazol-2-yl)phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2nccs2)cc1)NC(=O)C(CSC(=O)c1ccccc1)Cc1cccnc1
InChIInChI=1S/C29H27N3O4S2/c1-36-28(34)25(17-20-9-11-22(12-10-20)27-31-14-15-37-27)32-26(33)24(16-21-6-5-13-30-18-21)19-38-29(35)23-7-3-2-4-8-23/h2-15,18,24-25H,16-17,19H2,1H3,(H,32,33)/t24?,25-/m0/s1
InChIKeyZRIMQZXATCDHTO-BBMPLOMVSA-N
XLogP4.84
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.69
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoate
CID 19604177
(2S)-2-[[(2S)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(4-pyrimidin-5-ylphenyl)propanoic acid
CID 139824276
methyl (2S)-2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]-pyridin-3-ylamino]propanoate
CID 54453578
(2S)-2-[[(2S)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[4-(furan-3-yl)phenyl]propanoic acid
CID 139824278
2-[(2-fluorophenyl)methyl]-1-[[(2S)-1-methoxy-1-oxo-3-[4-(1,3-thiazol-2-yl)phenyl]propan-2-yl]amino]-1,4-dioxopentane-3-sulfonic acid
CID 151552373
methyl 3-(4-hydroxyphenyl)-2-(pyridine-3-carbonylamino)propanoate
CID 67326276
2-anilino-2-[[2-benzyl-3-(pyridine-3-carbonylsulfanyl)propanoyl]amino]pentanedioic acid
CID 19022732
methyl (2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]pentanoate
CID 177426606
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
methyl (2S)-2-[[(2R)-2-benzyl-3-nitropropanoyl]amino]-3-phenylpropanoate
CID 90665321
methyl (2R)-2-[[(2R)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoate
CID 10254365

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(benzoylsulfanylmethyl)-3-pyridin-3-ylpropanoyl]amino]-3-[4-(1,3-thiazol-2-yl)phenyl]propanoate?
The IUPAC name of methyl (2S)-2-[[2-(benzoylsulfanylmethyl)-3-pyridin-3-ylpropanoyl]amino]-3-[4-(1,3-thiazol-2-yl)phenyl]propanoate (CID 54562179) is methyl (2S)-2-[[2-(benzoylsulfanylmethyl)-3-pyridin-3-ylpropanoyl]amino]-3-[4-(1,3-thiazol-2-yl)phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(benzoylsulfanylmethyl)-3-pyridin-3-ylpropanoyl]amino]-3-[4-(1,3-thiazol-2-yl)phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[[2-(benzoylsulfanylmethyl)-3-pyridin-3-ylpropanoyl]amino]-3-[4-(1,3-thiazol-2-yl)phenyl]propanoate is COC(=O)[C@H](Cc1ccc(-c2nccs2)cc1)NC(=O)C(CSC(=O)c1ccccc1)Cc1cccnc1.
What is the InChIKey of methyl (2S)-2-[[2-(benzoylsulfanylmethyl)-3-pyridin-3-ylpropanoyl]amino]-3-[4-(1,3-thiazol-2-yl)phenyl]propanoate?
The InChIKey is ZRIMQZXATCDHTO-BBMPLOMVSA-N. The full InChI is InChI=1S/C29H27N3O4S2/c1-36-28(34)25(17-20-9-11-22(12-10-20)27-31-14-15-37-27)32-26(33)24(16-21-6-5-13-30-18-21)19-38-29(35)23-7-3-2-4-8-23/h2-15,18,24-25H,16-17,19H2,1H3,(H,32,33)/t24?,25-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(benzoylsulfanylmethyl)-3-pyridin-3-ylpropanoyl]amino]-3-[4-(1,3-thiazol-2-yl)phenyl]propanoate?
methyl (2S)-2-[[2-(benzoylsulfanylmethyl)-3-pyridin-3-ylpropanoyl]amino]-3-[4-(1,3-thiazol-2-yl)phenyl]propanoate has a molecular weight of 545.69 g/mol, XLogP of 4.84, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(benzoylsulfanylmethyl)-3-pyridin-3-ylpropanoyl]amino]-3-[4-(1,3-thiazol-2-yl)phenyl]propanoate is sourced from PubChem (CID 54562179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).