methyl (3S)-3-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-chlorophenyl)propanoate

C18H17ClN4O3 — CID 51532512

IUPACmethyl (3S)-3-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-chlorophenyl)propanoate
SMILESCOC(=O)C[C@H](NC(=O)Cn1nnc2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN4O3/c1-26-18(25)10-15(12-6-8-13(19)9-7-12)20-17(24)11-23-16-5-3-2-4-14(16)21-22-23/h2-9,15H,10-11H2,1H3,(H,20,24)/t15-/m0/s1
InChIKeyQDFZWDIDNUAVOE-HNNXBMFYSA-N
MW372.81 g/mol
LogP2.51
Rot. Bonds6

About methyl (3S)-3-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-chlorophenyl)propanoate

methyl (3S)-3-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-chlorophenyl)propanoate (PubChem CID 51532512) has the molecular formula C18H17ClN4O3 and a molecular weight of 372.81 g/mol. Its IUPAC name is methyl (3S)-3-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-chlorophenyl)propanoate
PubChem CID51532512
Molecular FormulaC18H17ClN4O3
Molecular Weight372.81 g/mol
Exact Mass372.10
IUPAC Namemethyl (3S)-3-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-chlorophenyl)propanoate
SMILESCOC(=O)C[C@H](NC(=O)Cn1nnc2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN4O3/c1-26-18(25)10-15(12-6-8-13(19)9-7-12)20-17(24)11-23-16-5-3-2-4-14(16)21-22-23/h2-9,15H,10-11H2,1H3,(H,20,24)/t15-/m0/s1
InChIKeyQDFZWDIDNUAVOE-HNNXBMFYSA-N
XLogP2.51
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(benzotriazol-1-yl)-N-[1-(3-chlorophenyl)propyl]acetamide
CID 134035226
2-(benzotriazol-1-yl)-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide
CID 8025608
N-[1-(4-chlorophenyl)propyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 24600817
methyl 3-(4-chlorophenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]propanoate
CID 60520015
2-(benzotriazol-1-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 8025586
2-(benzotriazol-1-yl)-N-[1-(4-ethylphenyl)ethyl]acetamide
CID 51189619
methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11391194
2-[[2-(benzotriazol-1-yl)acetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide
CID 134051745
2-(benzotriazol-1-yl)-N-[(4-chlorophenyl)methylideneamino]acetamide
CID 689343
methyl 3-(4-chlorophenyl)-3-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]propanoate
CID 55436063
methyl (3R)-3-[[(3S)-3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoate
CID 37270139
1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-chlorophenyl)thiourea
CID 990282

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-chlorophenyl)propanoate?
The IUPAC name of methyl (3S)-3-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-chlorophenyl)propanoate (CID 51532512) is methyl (3S)-3-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for methyl (3S)-3-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-chlorophenyl)propanoate?
The canonical SMILES for methyl (3S)-3-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-chlorophenyl)propanoate is COC(=O)C[C@H](NC(=O)Cn1nnc2ccccc21)c1ccc(Cl)cc1.
What is the InChIKey of methyl (3S)-3-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-chlorophenyl)propanoate?
The InChIKey is QDFZWDIDNUAVOE-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17ClN4O3/c1-26-18(25)10-15(12-6-8-13(19)9-7-12)20-17(24)11-23-16-5-3-2-4-14(16)21-22-23/h2-9,15H,10-11H2,1H3,(H,20,24)/t15-/m0/s1.
What are the key properties of methyl (3S)-3-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-chlorophenyl)propanoate?
methyl (3S)-3-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-chlorophenyl)propanoate has a molecular weight of 372.81 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 51532512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).