methyl (2S)-2-[[3-(cyclopropanecarbonylamino)benzoyl]amino]-2-(1-methylpyrazol-3-yl)acetate

C18H20N4O4 — CID 99791032

IUPACmethyl (2S)-2-[[3-(cyclopropanecarbonylamino)benzoyl]amino]-2-(1-methylpyrazol-3-yl)acetate
SMILESCOC(=O)[C@@H](NC(=O)c1cccc(NC(=O)C2CC2)c1)c1ccn(C)n1
InChIInChI=1S/C18H20N4O4/c1-22-9-8-14(21-22)15(18(25)26-2)20-17(24)12-4-3-5-13(10-12)19-16(23)11-6-7-11/h3-5,8-11,15H,6-7H2,1-2H3,(H,19,23)(H,20,24)/t15-/m0/s1
InChIKeyZHQWWYNPYFWJNY-HNNXBMFYSA-N
MW356.38 g/mol
LogP1.41
Rot. Bonds6

About methyl (2S)-2-[[3-(cyclopropanecarbonylamino)benzoyl]amino]-2-(1-methylpyrazol-3-yl)acetate

methyl (2S)-2-[[3-(cyclopropanecarbonylamino)benzoyl]amino]-2-(1-methylpyrazol-3-yl)acetate (PubChem CID 99791032) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is methyl (2S)-2-[[3-(cyclopropanecarbonylamino)benzoyl]amino]-2-(1-methylpyrazol-3-yl)acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[[3-(cyclopropanecarbonylamino)benzoyl]amino]-2-(1-methylpyrazol-3-yl)acetate
PubChem CID99791032
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Namemethyl (2S)-2-[[3-(cyclopropanecarbonylamino)benzoyl]amino]-2-(1-methylpyrazol-3-yl)acetate
SMILESCOC(=O)[C@@H](NC(=O)c1cccc(NC(=O)C2CC2)c1)c1ccn(C)n1
InChIInChI=1S/C18H20N4O4/c1-22-9-8-14(21-22)15(18(25)26-2)20-17(24)12-4-3-5-13(10-12)19-16(23)11-6-7-11/h3-5,8-11,15H,6-7H2,1-2H3,(H,19,23)(H,20,24)/t15-/m0/s1
InChIKeyZHQWWYNPYFWJNY-HNNXBMFYSA-N
XLogP1.41
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R)-2-[[3-(cyclopropanecarbonylamino)benzoyl]amino]-2-(1-methylpyrazol-3-yl)acetate
CID 99791033
3-(cyclopropanecarbonylamino)-N-propan-2-ylbenzamide
CID 17197396
methyl 2-[[3-(cyclohexanecarbonylamino)benzoyl]amino]-2-phenylacetate
CID 60609882
1-N,4-N-bis[3-(methylcarbamoyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 17233453
3-(cyclohexanecarbonylamino)-N-methoxybenzamide
CID 38039849
3-(cyclopropanecarbonylcarbamothioylamino)-N-propan-2-ylbenzamide
CID 17197683
3-(cyclopropanecarbonylamino)-N-(6-methylheptan-2-yl)benzamide
CID 51158620
1-N,4-N-bis[3-(tert-butylcarbamoyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 28639774
3-(cyclopropanecarbonylamino)-N-(2-methylpropyl)benzamide
CID 40603945
N-[1-(1-adamantyl)ethyl]-3-(cyclopropanecarbonylamino)benzamide
CID 46557695
N-[4-(carbamoylamino)phenyl]-3-(cyclopropanecarbonylamino)benzamide
CID 33151643
methyl 2-[3-(cyclopropanecarbonylamino)anilino]propanoate
CID 66173088

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3-(cyclopropanecarbonylamino)benzoyl]amino]-2-(1-methylpyrazol-3-yl)acetate?
The IUPAC name of methyl (2S)-2-[[3-(cyclopropanecarbonylamino)benzoyl]amino]-2-(1-methylpyrazol-3-yl)acetate (CID 99791032) is methyl (2S)-2-[[3-(cyclopropanecarbonylamino)benzoyl]amino]-2-(1-methylpyrazol-3-yl)acetate.
What is the SMILES notation for methyl (2S)-2-[[3-(cyclopropanecarbonylamino)benzoyl]amino]-2-(1-methylpyrazol-3-yl)acetate?
The canonical SMILES for methyl (2S)-2-[[3-(cyclopropanecarbonylamino)benzoyl]amino]-2-(1-methylpyrazol-3-yl)acetate is COC(=O)[C@@H](NC(=O)c1cccc(NC(=O)C2CC2)c1)c1ccn(C)n1.
What is the InChIKey of methyl (2S)-2-[[3-(cyclopropanecarbonylamino)benzoyl]amino]-2-(1-methylpyrazol-3-yl)acetate?
The InChIKey is ZHQWWYNPYFWJNY-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-22-9-8-14(21-22)15(18(25)26-2)20-17(24)12-4-3-5-13(10-12)19-16(23)11-6-7-11/h3-5,8-11,15H,6-7H2,1-2H3,(H,19,23)(H,20,24)/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[[3-(cyclopropanecarbonylamino)benzoyl]amino]-2-(1-methylpyrazol-3-yl)acetate?
methyl (2S)-2-[[3-(cyclopropanecarbonylamino)benzoyl]amino]-2-(1-methylpyrazol-3-yl)acetate has a molecular weight of 356.38 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[3-(cyclopropanecarbonylamino)benzoyl]amino]-2-(1-methylpyrazol-3-yl)acetate is sourced from PubChem (CID 99791032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).