(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]propanoic acid

C15H19NO4S — CID 101156080

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]propanoic acid
SMILESC[C@@H](C(=O)O)N(CC#Cc1cccs1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H19NO4S/c1-11(13(17)18)16(14(19)20-15(2,3)4)9-5-7-12-8-6-10-21-12/h6,8,10-11H,9H2,1-4H3,(H,17,18)/t11-/m0/s1
InChIKeyQQMWMGIJVHNFPX-NSHDSACASA-N
MW309.39 g/mol
LogP2.81
Rot. Bonds3

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]propanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]propanoic acid (PubChem CID 101156080) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]propanoic acid
PubChem CID101156080
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]propanoic acid
SMILESC[C@@H](C(=O)O)N(CC#Cc1cccs1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H19NO4S/c1-11(13(17)18)16(14(19)20-15(2,3)4)9-5-7-12-8-6-10-21-12/h6,8,10-11H,9H2,1-4H3,(H,17,18)/t11-/m0/s1
InChIKeyQQMWMGIJVHNFPX-NSHDSACASA-N
XLogP2.81
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]propanoic acid with MolForge

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]propanoic acid
CID 82045233
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]propanoic acid
CID 11218414
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 53399063
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylpropyl)amino]propanoic acid
CID 156681988
tert-butyl N-[(2S)-3-methyl-1-oxobutan-2-yl]-N-(3-phenylprop-2-ynyl)carbamate
CID 102588529
tert-butyl N-[2-[(2-methyl-1-thiophen-2-ylpropyl)amino]ethyl]-N-propan-2-ylcarbamate
CID 107245927
7-bromo-6-methoxy-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]ethyl-propan-2-ylamino]-2-oxoacetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 58124835
2-[methyl-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)amino]-2-oxoacetic acid
CID 58124853
tert-butyl N-but-3-ynyl-N-(1-phenylethyl)carbamate
CID 132546673
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]propanoic acid
CID 46737277
tert-butyl N-benzyl-N-(3-oxobutan-2-yl)carbamate
CID 130815225
methyl (2R)-2-amino-5-thiophen-2-ylpent-4-ynoate
CID 15817196

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]propanoic acid (CID 101156080) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]propanoic acid is C[C@@H](C(=O)O)N(CC#Cc1cccs1)C(=O)OC(C)(C)C.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]propanoic acid?
The InChIKey is QQMWMGIJVHNFPX-NSHDSACASA-N. The full InChI is InChI=1S/C15H19NO4S/c1-11(13(17)18)16(14(19)20-15(2,3)4)9-5-7-12-8-6-10-21-12/h6,8,10-11H,9H2,1-4H3,(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]propanoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]propanoic acid has a molecular weight of 309.39 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]propanoic acid is sourced from PubChem (CID 101156080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).