2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(3-thiophen-3-ylprop-2-ynyl)amino]propanoic acid

C18H24N2O5S — CID 139239138

IUPAC2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(3-thiophen-3-ylprop-2-ynyl)amino]propanoic acid
SMILESCC(C(=O)O)N(CC#Cc1ccsc1)C(=O)[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H24N2O5S/c1-12(19-17(24)25-18(3,4)5)15(21)20(13(2)16(22)23)9-6-7-14-8-10-26-11-14/h8,10-13H,9H2,1-5H3,(H,19,24)(H,22,23)/t12-,13?/m1/s1
InChIKeySZSGBIKBSANPSP-PZORYLMUSA-N
MW380.47 g/mol
LogP2.31
Rot. Bonds5

About 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(3-thiophen-3-ylprop-2-ynyl)amino]propanoic acid

2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(3-thiophen-3-ylprop-2-ynyl)amino]propanoic acid (PubChem CID 139239138) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(3-thiophen-3-ylprop-2-ynyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(3-thiophen-3-ylprop-2-ynyl)amino]propanoic acid
PubChem CID139239138
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Name2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(3-thiophen-3-ylprop-2-ynyl)amino]propanoic acid
SMILESCC(C(=O)O)N(CC#Cc1ccsc1)C(=O)[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H24N2O5S/c1-12(19-17(24)25-18(3,4)5)15(21)20(13(2)16(22)23)9-6-7-14-8-10-26-11-14/h8,10-13H,9H2,1-5H3,(H,19,24)(H,22,23)/t12-,13?/m1/s1
InChIKeySZSGBIKBSANPSP-PZORYLMUSA-N
XLogP2.31
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-Methylpropan-2-yl)oxycarbonyl-(3-thiophen-3-ylprop-2-ynyl)amino]propanoic acid
CID 139239133
2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(3-thiophen-2-ylprop-2-ynyl)amino]propanoic acid
CID 139239137
2-[(2-Methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylsulfanylpropanoic acid
CID 175180098
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylsulfanylpropanoic acid
CID 175755716
2-[[2-[Methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]amino]propanoic acid
CID 43466825
2-[(2-Methylpropan-2-yl)oxycarbonylamino]-3-(thiophen-3-ylmethylsulfanyl)propanoic acid
CID 64142288
2-[(2-Methylpropan-2-yl)oxycarbonylamino]-4-(thiophen-3-ylmethylsulfanyl)butanoic acid
CID 64144332
(2S)-2-[[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]amino]propanoic acid
CID 83194711
(2R)-2-[[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]amino]propanoic acid
CID 83194759
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-3-ylprop-2-ynyl)amino]propanoic acid
CID 101156081
tert-butyl N-[2-(5-thiophen-3-ylpent-4-ynoylamino)ethyl]carbamate
CID 101496437
2-[(2-Methylpropan-2-yl)oxycarbonylamino]-4-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]sulfanylbutanoic acid
CID 133659711

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(3-thiophen-3-ylprop-2-ynyl)amino]propanoic acid?
The IUPAC name of 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(3-thiophen-3-ylprop-2-ynyl)amino]propanoic acid (CID 139239138) is 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(3-thiophen-3-ylprop-2-ynyl)amino]propanoic acid.
What is the SMILES notation for 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(3-thiophen-3-ylprop-2-ynyl)amino]propanoic acid?
The canonical SMILES for 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(3-thiophen-3-ylprop-2-ynyl)amino]propanoic acid is CC(C(=O)O)N(CC#Cc1ccsc1)C(=O)[C@@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(3-thiophen-3-ylprop-2-ynyl)amino]propanoic acid?
The InChIKey is SZSGBIKBSANPSP-PZORYLMUSA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-12(19-17(24)25-18(3,4)5)15(21)20(13(2)16(22)23)9-6-7-14-8-10-26-11-14/h8,10-13H,9H2,1-5H3,(H,19,24)(H,22,23)/t12-,13?/m1/s1.
What are the key properties of 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(3-thiophen-3-ylprop-2-ynyl)amino]propanoic acid?
2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(3-thiophen-3-ylprop-2-ynyl)amino]propanoic acid has a molecular weight of 380.47 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(3-thiophen-3-ylprop-2-ynyl)amino]propanoic acid is sourced from PubChem (CID 139239138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).