tert-butyl N-[(2S)-1-amino-3-(4-but-2-ynoxyphenyl)-1-oxopropan-2-yl]carbamate

C18H24N2O4 — CID 118260243

IUPACtert-butyl N-[(2S)-1-amino-3-(4-but-2-ynoxyphenyl)-1-oxopropan-2-yl]carbamate
SMILESCC#CCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(N)=O)cc1
InChIInChI=1S/C18H24N2O4/c1-5-6-11-23-14-9-7-13(8-10-14)12-15(16(19)21)20-17(22)24-18(2,3)4/h7-10,15H,11-12H2,1-4H3,(H2,19,21)(H,20,22)/t15-/m0/s1
InChIKeyLMTRYXNVQAIOOH-HNNXBMFYSA-N
MW332.40 g/mol
LogP2.01
Rot. Bonds6

About tert-butyl N-[(2S)-1-amino-3-(4-but-2-ynoxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-amino-3-(4-but-2-ynoxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 118260243) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-amino-3-(4-but-2-ynoxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-amino-3-(4-but-2-ynoxyphenyl)-1-oxopropan-2-yl]carbamate
PubChem CID118260243
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Nametert-butyl N-[(2S)-1-amino-3-(4-but-2-ynoxyphenyl)-1-oxopropan-2-yl]carbamate
SMILESCC#CCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(N)=O)cc1
InChIInChI=1S/C18H24N2O4/c1-5-6-11-23-14-9-7-13(8-10-14)12-15(16(19)21)20-17(22)24-18(2,3)4/h7-10,15H,11-12H2,1-4H3,(H2,19,21)(H,20,22)/t15-/m0/s1
InChIKeyLMTRYXNVQAIOOH-HNNXBMFYSA-N
XLogP2.01
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[(2S)-3-(4-but-2-ynoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 118263479
tert-butyl N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 140888192
1-bromobut-2-yne;ethyl (2S)-3-(4-but-2-ynoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;ethyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 160938314
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
tert-butyl N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 141164867
tert-butyl N-[1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 155783295
tert-butyl N-[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 3119488
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-methylpropoxy)phenyl]propanoate
CID 174441374
3-bromoprop-1-yne;methyl 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-ynoxyphenyl)propanoate
CID 160719482
3-[4-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 139211232
tert-butyl N-[1-amino-1-oxo-3-(4-pyridin-2-ylphenyl)propan-2-yl]carbamate
CID 67775660
tert-butyl N-[2-[[1-amino-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]carbamate
CID 3131259

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-amino-3-(4-but-2-ynoxyphenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-amino-3-(4-but-2-ynoxyphenyl)-1-oxopropan-2-yl]carbamate (CID 118260243) is tert-butyl N-[(2S)-1-amino-3-(4-but-2-ynoxyphenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-amino-3-(4-but-2-ynoxyphenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-amino-3-(4-but-2-ynoxyphenyl)-1-oxopropan-2-yl]carbamate is CC#CCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(N)=O)cc1.
What is the InChIKey of tert-butyl N-[(2S)-1-amino-3-(4-but-2-ynoxyphenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is LMTRYXNVQAIOOH-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-5-6-11-23-14-9-7-13(8-10-14)12-15(16(19)21)20-17(22)24-18(2,3)4/h7-10,15H,11-12H2,1-4H3,(H2,19,21)(H,20,22)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-amino-3-(4-but-2-ynoxyphenyl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-amino-3-(4-but-2-ynoxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 332.40 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-amino-3-(4-but-2-ynoxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 118260243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).