methyl (3S)-3-(2-chlorophenyl)-3-[[2-(tetrazol-1-yl)acetyl]amino]propanoate

C13H14ClN5O3 — CID 94016801

IUPACmethyl (3S)-3-(2-chlorophenyl)-3-[[2-(tetrazol-1-yl)acetyl]amino]propanoate
SMILESCOC(=O)C[C@H](NC(=O)Cn1cnnn1)c1ccccc1Cl
InChIInChI=1S/C13H14ClN5O3/c1-22-13(21)6-11(9-4-2-3-5-10(9)14)16-12(20)7-19-8-15-17-18-19/h2-5,8,11H,6-7H2,1H3,(H,16,20)/t11-/m0/s1
InChIKeyHWSMVEIFZMQPGJ-NSHDSACASA-N
MW323.74 g/mol
LogP0.75
Rot. Bonds6

About methyl (3S)-3-(2-chlorophenyl)-3-[[2-(tetrazol-1-yl)acetyl]amino]propanoate

methyl (3S)-3-(2-chlorophenyl)-3-[[2-(tetrazol-1-yl)acetyl]amino]propanoate (PubChem CID 94016801) has the molecular formula C13H14ClN5O3 and a molecular weight of 323.74 g/mol. Its IUPAC name is methyl (3S)-3-(2-chlorophenyl)-3-[[2-(tetrazol-1-yl)acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(2-chlorophenyl)-3-[[2-(tetrazol-1-yl)acetyl]amino]propanoate
PubChem CID94016801
Molecular FormulaC13H14ClN5O3
Molecular Weight323.74 g/mol
Exact Mass323.08
IUPAC Namemethyl (3S)-3-(2-chlorophenyl)-3-[[2-(tetrazol-1-yl)acetyl]amino]propanoate
SMILESCOC(=O)C[C@H](NC(=O)Cn1cnnn1)c1ccccc1Cl
InChIInChI=1S/C13H14ClN5O3/c1-22-13(21)6-11(9-4-2-3-5-10(9)14)16-12(20)7-19-8-15-17-18-19/h2-5,8,11H,6-7H2,1H3,(H,16,20)/t11-/m0/s1
InChIKeyHWSMVEIFZMQPGJ-NSHDSACASA-N
XLogP0.75
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.74
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (3S)-3-(2-chlorophenyl)-3-[(2-pyrazol-1-ylacetyl)amino]propanoate
CID 94017890
methyl 3-(4-fluorophenyl)-3-[[2-(tetrazol-1-yl)acetyl]amino]propanoate
CID 71685310
methyl 3-(2-chlorophenyl)-3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]propanoate
CID 55440619
methyl 3-(2-chlorophenyl)-3-(5-methoxypentanoylamino)propanoate
CID 86871718
ethyl 3-(2-chlorophenyl)-3-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]propanoate
CID 5295418
methyl (3R)-3-(2-chlorophenyl)-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoate
CID 38590001
methyl (3S)-3-(2-chlorophenyl)-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoate
CID 38590005
ethyl 3-(2-chlorophenyl)-3-[[2-[5-(2-methylphenyl)tetrazol-2-yl]acetyl]amino]propanoate
CID 4976813
ethyl (3R)-3-(2-chlorophenyl)-3-[[2-[5-(2-methylphenyl)tetrazol-2-yl]acetyl]amino]propanoate
CID 42584056
methyl 3-(2-chlorophenyl)-3-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]propanoate
CID 51336055
methyl (3R)-3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91018494
methyl 3-(2-chlorophenyl)-3-[2-(2-methylpropoxy)propanoylamino]propanoate
CID 51114947

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(2-chlorophenyl)-3-[[2-(tetrazol-1-yl)acetyl]amino]propanoate?
The IUPAC name of methyl (3S)-3-(2-chlorophenyl)-3-[[2-(tetrazol-1-yl)acetyl]amino]propanoate (CID 94016801) is methyl (3S)-3-(2-chlorophenyl)-3-[[2-(tetrazol-1-yl)acetyl]amino]propanoate.
What is the SMILES notation for methyl (3S)-3-(2-chlorophenyl)-3-[[2-(tetrazol-1-yl)acetyl]amino]propanoate?
The canonical SMILES for methyl (3S)-3-(2-chlorophenyl)-3-[[2-(tetrazol-1-yl)acetyl]amino]propanoate is COC(=O)C[C@H](NC(=O)Cn1cnnn1)c1ccccc1Cl.
What is the InChIKey of methyl (3S)-3-(2-chlorophenyl)-3-[[2-(tetrazol-1-yl)acetyl]amino]propanoate?
The InChIKey is HWSMVEIFZMQPGJ-NSHDSACASA-N. The full InChI is InChI=1S/C13H14ClN5O3/c1-22-13(21)6-11(9-4-2-3-5-10(9)14)16-12(20)7-19-8-15-17-18-19/h2-5,8,11H,6-7H2,1H3,(H,16,20)/t11-/m0/s1.
What are the key properties of methyl (3S)-3-(2-chlorophenyl)-3-[[2-(tetrazol-1-yl)acetyl]amino]propanoate?
methyl (3S)-3-(2-chlorophenyl)-3-[[2-(tetrazol-1-yl)acetyl]amino]propanoate has a molecular weight of 323.74 g/mol, XLogP of 0.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(2-chlorophenyl)-3-[[2-(tetrazol-1-yl)acetyl]amino]propanoate is sourced from PubChem (CID 94016801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).