methyl (3S)-3-[[2-[but-3-ynyl(methyl)amino]acetyl]amino]-3-(2-chlorophenyl)propanoate

C17H21ClN2O3 — CID 95769163

IUPACmethyl (3S)-3-[[2-[but-3-ynyl(methyl)amino]acetyl]amino]-3-(2-chlorophenyl)propanoate
SMILESC#CCCN(C)CC(=O)N[C@@H](CC(=O)OC)c1ccccc1Cl
InChIInChI=1S/C17H21ClN2O3/c1-4-5-10-20(2)12-16(21)19-15(11-17(22)23-3)13-8-6-7-9-14(13)18/h1,6-9,15H,5,10-12H2,2-3H3,(H,19,21)/t15-/m0/s1
InChIKeyHFBWDGFDCILYPN-HNNXBMFYSA-N
MW336.82 g/mol
LogP2.02
Rot. Bonds8

About methyl (3S)-3-[[2-[but-3-ynyl(methyl)amino]acetyl]amino]-3-(2-chlorophenyl)propanoate

methyl (3S)-3-[[2-[but-3-ynyl(methyl)amino]acetyl]amino]-3-(2-chlorophenyl)propanoate (PubChem CID 95769163) has the molecular formula C17H21ClN2O3 and a molecular weight of 336.82 g/mol. Its IUPAC name is methyl (3S)-3-[[2-[but-3-ynyl(methyl)amino]acetyl]amino]-3-(2-chlorophenyl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[[2-[but-3-ynyl(methyl)amino]acetyl]amino]-3-(2-chlorophenyl)propanoate
PubChem CID95769163
Molecular FormulaC17H21ClN2O3
Molecular Weight336.82 g/mol
Exact Mass336.12
IUPAC Namemethyl (3S)-3-[[2-[but-3-ynyl(methyl)amino]acetyl]amino]-3-(2-chlorophenyl)propanoate
SMILESC#CCCN(C)CC(=O)N[C@@H](CC(=O)OC)c1ccccc1Cl
InChIInChI=1S/C17H21ClN2O3/c1-4-5-10-20(2)12-16(21)19-15(11-17(22)23-3)13-8-6-7-9-14(13)18/h1,6-9,15H,5,10-12H2,2-3H3,(H,19,21)/t15-/m0/s1
InChIKeyHFBWDGFDCILYPN-HNNXBMFYSA-N
XLogP2.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (3R)-3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91018494
methyl 3-(2-chlorophenyl)-3-(5-methoxypentanoylamino)propanoate
CID 86871718
methyl 3-(2-chlorophenyl)-3-[[4-[N-(2-cyanoethyl)anilino]-4-oxobutanoyl]amino]propanoate
CID 56515615
methyl 3-(2-chlorophenyl)-3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]propanoate
CID 55440619
methyl (3S)-3-(2-chlorophenyl)-3-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]propanoate
CID 38591349
propan-2-yl (3R)-3-(2-chlorophenyl)-3-(3-methylbutanoylamino)propanoate
CID 51926264
methyl 3-(2-chlorophenyl)-3-[2-(2-methylpropoxy)propanoylamino]propanoate
CID 51114947
methyl 3-(2-chlorophenyl)-3-[3-(4-methoxyphenyl)propanoylamino]propanoate
CID 51256852
methyl (3S)-3-(2-chlorophenyl)-3-[(2-pyrazol-1-ylacetyl)amino]propanoate
CID 94017890
methyl 3-(2-chlorophenyl)-3-[3-(4-fluorophenyl)butanoylamino]propanoate
CID 55925524
methyl 3-(2-chlorophenyl)-3-[3-(2,4-dimethylphenyl)propanoylamino]propanoate
CID 55474500
methyl 3-(2-chlorophenyl)-3-[3-(thiophene-2-carbonylamino)propanoylamino]propanoate
CID 51256884

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[2-[but-3-ynyl(methyl)amino]acetyl]amino]-3-(2-chlorophenyl)propanoate?
The IUPAC name of methyl (3S)-3-[[2-[but-3-ynyl(methyl)amino]acetyl]amino]-3-(2-chlorophenyl)propanoate (CID 95769163) is methyl (3S)-3-[[2-[but-3-ynyl(methyl)amino]acetyl]amino]-3-(2-chlorophenyl)propanoate.
What is the SMILES notation for methyl (3S)-3-[[2-[but-3-ynyl(methyl)amino]acetyl]amino]-3-(2-chlorophenyl)propanoate?
The canonical SMILES for methyl (3S)-3-[[2-[but-3-ynyl(methyl)amino]acetyl]amino]-3-(2-chlorophenyl)propanoate is C#CCCN(C)CC(=O)N[C@@H](CC(=O)OC)c1ccccc1Cl.
What is the InChIKey of methyl (3S)-3-[[2-[but-3-ynyl(methyl)amino]acetyl]amino]-3-(2-chlorophenyl)propanoate?
The InChIKey is HFBWDGFDCILYPN-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21ClN2O3/c1-4-5-10-20(2)12-16(21)19-15(11-17(22)23-3)13-8-6-7-9-14(13)18/h1,6-9,15H,5,10-12H2,2-3H3,(H,19,21)/t15-/m0/s1.
What are the key properties of methyl (3S)-3-[[2-[but-3-ynyl(methyl)amino]acetyl]amino]-3-(2-chlorophenyl)propanoate?
methyl (3S)-3-[[2-[but-3-ynyl(methyl)amino]acetyl]amino]-3-(2-chlorophenyl)propanoate has a molecular weight of 336.82 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[[2-[but-3-ynyl(methyl)amino]acetyl]amino]-3-(2-chlorophenyl)propanoate is sourced from PubChem (CID 95769163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).