(2R)-2-[(2R)-2-acetamido-3-[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethyl]sulfanylpropanoyl]oxypropanoic acid

C29H31NO6S — CID 160782438

IUPAC(2R)-2-[(2R)-2-acetamido-3-[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethyl]sulfanylpropanoyl]oxypropanoic acid
SMILESCOc1ccc(C(SC[C@H](NC(C)=O)C(=O)O[C@H](C)C(=O)O)(c2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H31NO6S/c1-19-10-12-23(13-11-19)29(22-8-6-5-7-9-22,24-14-16-25(35-4)17-15-24)37-18-26(30-21(3)31)28(34)36-20(2)27(32)33/h5-17,20,26H,18H2,1-4H3,(H,30,31)(H,32,33)/t20-,26+,29?/m1/s1
InChIKeyUAHHZOZNYFDLLU-QMQOABTMSA-N
MW521.64 g/mol
LogP4.55
Rot. Bonds11

About (2R)-2-[(2R)-2-acetamido-3-[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethyl]sulfanylpropanoyl]oxypropanoic acid

(2R)-2-[(2R)-2-acetamido-3-[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethyl]sulfanylpropanoyl]oxypropanoic acid (PubChem CID 160782438) has the molecular formula C29H31NO6S and a molecular weight of 521.64 g/mol. Its IUPAC name is (2R)-2-[(2R)-2-acetamido-3-[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethyl]sulfanylpropanoyl]oxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2R)-2-acetamido-3-[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethyl]sulfanylpropanoyl]oxypropanoic acid
PubChem CID160782438
Molecular FormulaC29H31NO6S
Molecular Weight521.64 g/mol
Exact Mass521.19
IUPAC Name(2R)-2-[(2R)-2-acetamido-3-[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethyl]sulfanylpropanoyl]oxypropanoic acid
SMILESCOc1ccc(C(SC[C@H](NC(C)=O)C(=O)O[C@H](C)C(=O)O)(c2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H31NO6S/c1-19-10-12-23(13-11-19)29(22-8-6-5-7-9-22,24-14-16-25(35-4)17-15-24)37-18-26(30-21(3)31)28(34)36-20(2)27(32)33/h5-17,20,26H,18H2,1-4H3,(H,30,31)(H,32,33)/t20-,26+,29?/m1/s1
InChIKeyUAHHZOZNYFDLLU-QMQOABTMSA-N
XLogP4.55
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.64
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (2R)-2-[(2R)-2-acetamido-3-[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethyl]sulfanylpropanoyl]oxypropanoic acid with MolForge

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Related Compounds

methyl (2R)-2-acetamido-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate
CID 25014751
2-methylpropyl 2-acetamido-3-tritylsulfanylpropanoate
CID 167031344
2-(2-acetamido-3-tritylsulfanylpropanoyl)oxyethyl-trimethylazanium
CID 67441878
(2R)-2-amino-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanamide
CID 71170093
methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate
CID 101057472
methyl (2R)-2-[[(5S,6S)-5,6-dimethyl-4-oxooctanoyl]amino]-3-tritylsulfanylpropanoate
CID 159534272
(2R)-2-amino-3-[diphenyl-(4-phenylphenyl)methyl]sulfanylpropanoic acid
CID 51356551
methyl 2-acetamido-3-(4-methylphenoxy)propanoate
CID 65444167
2-(4-methoxyphenyl)-2-(4-methylphenyl)-2-phenylacetamide
CID 121405860
(2S)-2-acetamido-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;1-tert-butyl-4-methylbenzene;molecular hydrogen
CID 145175380
methyl (2S)-2-[[(E)-3-(6-hydroxynaphthalen-2-yl)prop-2-enoyl]amino]-3-tritylsulfanylpropanoate
CID 90322330
2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]propanoic acid
CID 24860491

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R)-2-acetamido-3-[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethyl]sulfanylpropanoyl]oxypropanoic acid?
The IUPAC name of (2R)-2-[(2R)-2-acetamido-3-[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethyl]sulfanylpropanoyl]oxypropanoic acid (CID 160782438) is (2R)-2-[(2R)-2-acetamido-3-[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethyl]sulfanylpropanoyl]oxypropanoic acid.
What is the SMILES notation for (2R)-2-[(2R)-2-acetamido-3-[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethyl]sulfanylpropanoyl]oxypropanoic acid?
The canonical SMILES for (2R)-2-[(2R)-2-acetamido-3-[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethyl]sulfanylpropanoyl]oxypropanoic acid is COc1ccc(C(SC[C@H](NC(C)=O)C(=O)O[C@H](C)C(=O)O)(c2ccccc2)c2ccc(C)cc2)cc1.
What is the InChIKey of (2R)-2-[(2R)-2-acetamido-3-[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethyl]sulfanylpropanoyl]oxypropanoic acid?
The InChIKey is UAHHZOZNYFDLLU-QMQOABTMSA-N. The full InChI is InChI=1S/C29H31NO6S/c1-19-10-12-23(13-11-19)29(22-8-6-5-7-9-22,24-14-16-25(35-4)17-15-24)37-18-26(30-21(3)31)28(34)36-20(2)27(32)33/h5-17,20,26H,18H2,1-4H3,(H,30,31)(H,32,33)/t20-,26+,29?/m1/s1.
What are the key properties of (2R)-2-[(2R)-2-acetamido-3-[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethyl]sulfanylpropanoyl]oxypropanoic acid?
(2R)-2-[(2R)-2-acetamido-3-[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethyl]sulfanylpropanoyl]oxypropanoic acid has a molecular weight of 521.64 g/mol, XLogP of 4.55, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2R)-2-acetamido-3-[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethyl]sulfanylpropanoyl]oxypropanoic acid is sourced from PubChem (CID 160782438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).