methyl (2R)-2-[[(2R)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoate

C24H29NO5S2 — CID 10254365

IUPACmethyl (2R)-2-[[(2R)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoate
SMILESCOC(=O)[C@H](CSCc1ccc(OC)cc1)NC(=O)[C@H](CSC(C)=O)Cc1ccccc1
InChIInChI=1S/C24H29NO5S2/c1-17(26)32-15-20(13-18-7-5-4-6-8-18)23(27)25-22(24(28)30-3)16-31-14-19-9-11-21(29-2)12-10-19/h4-12,20,22H,13-16H2,1-3H3,(H,25,27)/t20-,22-/m0/s1
InChIKeyKSRKJNOMUVLDDB-UNMCSNQZSA-N
MW475.63 g/mol
LogP3.72
Rot. Bonds12

About methyl (2R)-2-[[(2R)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoate

methyl (2R)-2-[[(2R)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoate (PubChem CID 10254365) has the molecular formula C24H29NO5S2 and a molecular weight of 475.63 g/mol. Its IUPAC name is methyl (2R)-2-[[(2R)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2R)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoate
PubChem CID10254365
Molecular FormulaC24H29NO5S2
Molecular Weight475.63 g/mol
Exact Mass475.15
IUPAC Namemethyl (2R)-2-[[(2R)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoate
SMILESCOC(=O)[C@H](CSCc1ccc(OC)cc1)NC(=O)[C@H](CSC(C)=O)Cc1ccccc1
InChIInChI=1S/C24H29NO5S2/c1-17(26)32-15-20(13-18-7-5-4-6-8-18)23(27)25-22(24(28)30-3)16-31-14-19-9-11-21(29-2)12-10-19/h4-12,20,22H,13-16H2,1-3H3,(H,25,27)/t20-,22-/m0/s1
InChIKeyKSRKJNOMUVLDDB-UNMCSNQZSA-N
XLogP3.72
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[[(2R)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoate with MolForge

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Related Compounds

S-[(2R)-3-[[(2S)-1-amino-3-[(4-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-2-benzyl-3-oxopropyl] ethanethioate
CID 14390711
S-[3-[[(2R)-1-amino-3-[(4-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-2-benzyl-3-oxopropyl] ethanethioate
CID 14390713
(2R)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid
CID 10364791
(2R)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(methylsulfanylmethylsulfanyl)propanoic acid
CID 88519225
methyl 2-[[2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-benzylsulfanylpropanoate
CID 78071346
methyl 3-(4-methoxyphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 141457843
(2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-4-anilinopentanedioic acid
CID 18645306
(2R)-3-benzylsulfanyl-1-(4-methoxyphenyl)-2-methylpropan-1-one
CID 66559484
benzyl (2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoate
CID 53376466
3-[(4-methoxyphenyl)methylsulfanyl]-N-[3-[(4-methoxyphenyl)methylsulfanyl]-1-(methylamino)-1-oxopropan-2-yl]-2-(methylamino)propanamide
CID 155388326
methyl 2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoate
CID 19604177
(2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3,3-diphenylpropanoic acid
CID 87951997

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2R)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoate?
The IUPAC name of methyl (2R)-2-[[(2R)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoate (CID 10254365) is methyl (2R)-2-[[(2R)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoate.
What is the SMILES notation for methyl (2R)-2-[[(2R)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoate?
The canonical SMILES for methyl (2R)-2-[[(2R)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoate is COC(=O)[C@H](CSCc1ccc(OC)cc1)NC(=O)[C@H](CSC(C)=O)Cc1ccccc1.
What is the InChIKey of methyl (2R)-2-[[(2R)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoate?
The InChIKey is KSRKJNOMUVLDDB-UNMCSNQZSA-N. The full InChI is InChI=1S/C24H29NO5S2/c1-17(26)32-15-20(13-18-7-5-4-6-8-18)23(27)25-22(24(28)30-3)16-31-14-19-9-11-21(29-2)12-10-19/h4-12,20,22H,13-16H2,1-3H3,(H,25,27)/t20-,22-/m0/s1.
What are the key properties of methyl (2R)-2-[[(2R)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoate?
methyl (2R)-2-[[(2R)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoate has a molecular weight of 475.63 g/mol, XLogP of 3.72, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2R)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoate is sourced from PubChem (CID 10254365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).