methanethiol;(2S)-2-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;4-(4-methylphenyl)butanal

C22H38N2O5S — CID 177221324

IUPACmethanethiol;(2S)-2-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;4-(4-methylphenyl)butanal
SMILESCN[C@@H](CCNC(=O)OC(C)(C)C)C(=O)O.CS.Cc1ccc(CCCC=O)cc1
InChIInChI=1S/C11H14O.C10H20N2O4.CH4S/c1-10-5-7-11(8-6-10)4-2-3-9-12;1-10(2,3)16-9(15)12-6-5-7(11-4)8(13)14;1-2/h5-9H,2-4H2,1H3;7,11H,5-6H2,1-4H3,(H,12,15)(H,13,14);2H,1H3/t;7-;/m.0./s1
InChIKeyZQGYQGMWMLRIPL-IXSARBFQSA-N
MW442.62 g/mol
LogP3.64
Rot. Bonds9

About methanethiol;(2S)-2-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;4-(4-methylphenyl)butanal

methanethiol;(2S)-2-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;4-(4-methylphenyl)butanal (PubChem CID 177221324) has the molecular formula C22H38N2O5S and a molecular weight of 442.62 g/mol. Its IUPAC name is methanethiol;(2S)-2-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;4-(4-methylphenyl)butanal.

Molecular Properties

Compound Namemethanethiol;(2S)-2-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;4-(4-methylphenyl)butanal
PubChem CID177221324
Molecular FormulaC22H38N2O5S
Molecular Weight442.62 g/mol
Exact Mass442.25
IUPAC Namemethanethiol;(2S)-2-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;4-(4-methylphenyl)butanal
SMILESCN[C@@H](CCNC(=O)OC(C)(C)C)C(=O)O.CS.Cc1ccc(CCCC=O)cc1
InChIInChI=1S/C11H14O.C10H20N2O4.CH4S/c1-10-5-7-11(8-6-10)4-2-3-9-12;1-10(2,3)16-9(15)12-6-5-7(11-4)8(13)14;1-2/h5-9H,2-4H2,1H3;7,11H,5-6H2,1-4H3,(H,12,15)(H,13,14);2H,1H3/t;7-;/m.0./s1
InChIKeyZQGYQGMWMLRIPL-IXSARBFQSA-N
XLogP3.64
TPSA104.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.62
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanethiol;(2S)-2-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;4-(4-methylphenyl)butanal?
The IUPAC name of methanethiol;(2S)-2-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;4-(4-methylphenyl)butanal (CID 177221324) is methanethiol;(2S)-2-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;4-(4-methylphenyl)butanal.
What is the SMILES notation for methanethiol;(2S)-2-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;4-(4-methylphenyl)butanal?
The canonical SMILES for methanethiol;(2S)-2-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;4-(4-methylphenyl)butanal is CN[C@@H](CCNC(=O)OC(C)(C)C)C(=O)O.CS.Cc1ccc(CCCC=O)cc1.
What is the InChIKey of methanethiol;(2S)-2-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;4-(4-methylphenyl)butanal?
The InChIKey is ZQGYQGMWMLRIPL-IXSARBFQSA-N. The full InChI is InChI=1S/C11H14O.C10H20N2O4.CH4S/c1-10-5-7-11(8-6-10)4-2-3-9-12;1-10(2,3)16-9(15)12-6-5-7(11-4)8(13)14;1-2/h5-9H,2-4H2,1H3;7,11H,5-6H2,1-4H3,(H,12,15)(H,13,14);2H,1H3/t;7-;/m.0./s1.
What are the key properties of methanethiol;(2S)-2-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;4-(4-methylphenyl)butanal?
methanethiol;(2S)-2-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;4-(4-methylphenyl)butanal has a molecular weight of 442.62 g/mol, XLogP of 3.64, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanethiol;(2S)-2-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;4-(4-methylphenyl)butanal is sourced from PubChem (CID 177221324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).