methyl (2S)-1-[(2S)-2-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate

C20H26N2O5S — CID 10501507

IUPACmethyl (2S)-1-[(2S)-2-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H](Cc1ccccc1)SC(C)=O
InChIInChI=1S/C20H26N2O5S/c1-13(19(25)22-11-7-10-16(22)20(26)27-3)21-18(24)17(28-14(2)23)12-15-8-5-4-6-9-15/h4-6,8-9,13,16-17H,7,10-12H2,1-3H3,(H,21,24)/t13-,16-,17+/m0/s1
InChIKeyRXTAFSGSMSWLTJ-RRQGHBQHSA-N
MW406.50 g/mol
LogP1.55
Rot. Bonds7

About methyl (2S)-1-[(2S)-2-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(2S)-2-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 10501507) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is methyl (2S)-1-[(2S)-2-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(2S)-2-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
PubChem CID10501507
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Namemethyl (2S)-1-[(2S)-2-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H](Cc1ccccc1)SC(C)=O
InChIInChI=1S/C20H26N2O5S/c1-13(19(25)22-11-7-10-16(22)20(26)27-3)21-18(24)17(28-14(2)23)12-15-8-5-4-6-9-15/h4-6,8-9,13,16-17H,7,10-12H2,1-3H3,(H,21,24)/t13-,16-,17+/m0/s1
InChIKeyRXTAFSGSMSWLTJ-RRQGHBQHSA-N
XLogP1.55
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S)-1-[(2S)-2-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

methyl 1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 61163138
methyl (2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 175816508
tert-butyl (2S)-1-[(2S)-2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 70459339
methyl (2R)-1-[(2S)-2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 93039678
methyl (3S)-2-[(2S)-2-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 139840383
methyl (2S)-1-[(2S)-2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate
CID 70538193
methyl (2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 11567002
dilithium;(2S)-1-[(2S)-2-[(2-benzyl-3-carboxypropanoyl)amino]propanoyl]pyrrolidine-2-carboxylic acid;hydride
CID 173406469
methyl (2S)-1-[(2S)-2-[[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 88745757
2-[[1-[2-[(2-amino-3-phenylpropanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 19100579
(2S)-2-[[(2S)-1-[(2S)-2-[(2-bromo-3-phenylpropanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 70437595
2-[[1-[2-(2-aminopropanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 21480374

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2S)-2-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(2S)-2-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate (CID 10501507) is methyl (2S)-1-[(2S)-2-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(2S)-2-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(2S)-2-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H](Cc1ccccc1)SC(C)=O.
What is the InChIKey of methyl (2S)-1-[(2S)-2-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate?
The InChIKey is RXTAFSGSMSWLTJ-RRQGHBQHSA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-13(19(25)22-11-7-10-16(22)20(26)27-3)21-18(24)17(28-14(2)23)12-15-8-5-4-6-9-15/h4-6,8-9,13,16-17H,7,10-12H2,1-3H3,(H,21,24)/t13-,16-,17+/m0/s1.
What are the key properties of methyl (2S)-1-[(2S)-2-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(2S)-2-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 406.50 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(2S)-2-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 10501507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).