methyl (2S)-2-[[(2R,3S)-3-acetylsulfanyl-2-benzyl-5-methylhexanoyl]amino]propanoate

C20H29NO4S — CID 10452323

IUPACmethyl (2S)-2-[[(2R,3S)-3-acetylsulfanyl-2-benzyl-5-methylhexanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccccc1)[C@H](CC(C)C)SC(C)=O
InChIInChI=1S/C20H29NO4S/c1-13(2)11-18(26-15(4)22)17(12-16-9-7-6-8-10-16)19(23)21-14(3)20(24)25-5/h6-10,13-14,17-18H,11-12H2,1-5H3,(H,21,23)/t14-,17-,18-/m0/s1
InChIKeyOQHCETXLVFYPHU-WBAXXEDZSA-N
MW379.52 g/mol
LogP3.22
Rot. Bonds9

About methyl (2S)-2-[[(2R,3S)-3-acetylsulfanyl-2-benzyl-5-methylhexanoyl]amino]propanoate

methyl (2S)-2-[[(2R,3S)-3-acetylsulfanyl-2-benzyl-5-methylhexanoyl]amino]propanoate (PubChem CID 10452323) has the molecular formula C20H29NO4S and a molecular weight of 379.52 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R,3S)-3-acetylsulfanyl-2-benzyl-5-methylhexanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R,3S)-3-acetylsulfanyl-2-benzyl-5-methylhexanoyl]amino]propanoate
PubChem CID10452323
Molecular FormulaC20H29NO4S
Molecular Weight379.52 g/mol
Exact Mass379.18
IUPAC Namemethyl (2S)-2-[[(2R,3S)-3-acetylsulfanyl-2-benzyl-5-methylhexanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccccc1)[C@H](CC(C)C)SC(C)=O
InChIInChI=1S/C20H29NO4S/c1-13(2)11-18(26-15(4)22)17(12-16-9-7-6-8-10-16)19(23)21-14(3)20(24)25-5/h6-10,13-14,17-18H,11-12H2,1-5H3,(H,21,23)/t14-,17-,18-/m0/s1
InChIKeyOQHCETXLVFYPHU-WBAXXEDZSA-N
XLogP3.22
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.52
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[(2R,3S)-3-acetylsulfanyl-2-benzyl-5-methylhexanoyl]amino]propanoate with MolForge

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Related Compounds

methyl 3-acetylsulfanyl-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-6-methylheptanoate
CID 10070888
methyl 2-[(2-amino-3-phenylpropanoyl)amino]propanoate;hydrochloride
CID 119291012
methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoate
CID 175796377
methyl (2R)-2-benzyl-3-methylbutanoate
CID 59852467
methyl (2S)-2-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]propanoate
CID 101200785
methyl (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]propanoate
CID 175796372
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate
CID 16742166
methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoate
CID 11771430
methyl (2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate
CID 159611704
methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoate;hydrochloride
CID 52993176
methyl 2-[[(2S)-3-phenyl-2-(2,2,2-trifluoroethylamino)propanoyl]amino]propanoate
CID 10544531
methyl 2-[[3-phenyl-2-(6-phenylhexanoylamino)propanoyl]amino]propanoate
CID 123314292

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R,3S)-3-acetylsulfanyl-2-benzyl-5-methylhexanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2R,3S)-3-acetylsulfanyl-2-benzyl-5-methylhexanoyl]amino]propanoate (CID 10452323) is methyl (2S)-2-[[(2R,3S)-3-acetylsulfanyl-2-benzyl-5-methylhexanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R,3S)-3-acetylsulfanyl-2-benzyl-5-methylhexanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2R,3S)-3-acetylsulfanyl-2-benzyl-5-methylhexanoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccccc1)[C@H](CC(C)C)SC(C)=O.
What is the InChIKey of methyl (2S)-2-[[(2R,3S)-3-acetylsulfanyl-2-benzyl-5-methylhexanoyl]amino]propanoate?
The InChIKey is OQHCETXLVFYPHU-WBAXXEDZSA-N. The full InChI is InChI=1S/C20H29NO4S/c1-13(2)11-18(26-15(4)22)17(12-16-9-7-6-8-10-16)19(23)21-14(3)20(24)25-5/h6-10,13-14,17-18H,11-12H2,1-5H3,(H,21,23)/t14-,17-,18-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2R,3S)-3-acetylsulfanyl-2-benzyl-5-methylhexanoyl]amino]propanoate?
methyl (2S)-2-[[(2R,3S)-3-acetylsulfanyl-2-benzyl-5-methylhexanoyl]amino]propanoate has a molecular weight of 379.52 g/mol, XLogP of 3.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R,3S)-3-acetylsulfanyl-2-benzyl-5-methylhexanoyl]amino]propanoate is sourced from PubChem (CID 10452323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).