methyl (2S)-2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-2-(2,2-dimethylpropanoylamino)-3,3,3-trifluoropropanoate

C17H21ClF3N3O5 — CID 28841007

IUPACmethyl (2S)-2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-2-(2,2-dimethylpropanoylamino)-3,3,3-trifluoropropanoate
SMILESCOC(=O)[C@@](NC(=O)Nc1cc(Cl)ccc1OC)(NC(=O)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C17H21ClF3N3O5/c1-15(2,3)12(25)23-16(13(26)29-5,17(19,20)21)24-14(27)22-10-8-9(18)6-7-11(10)28-4/h6-8H,1-5H3,(H,23,25)(H2,22,24,27)/t16-/m0/s1
InChIKeyUANVVRWVOMDEAJ-INIZCTEOSA-N
MW439.82 g/mol
LogP3.06
Rot. Bonds5

About methyl (2S)-2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-2-(2,2-dimethylpropanoylamino)-3,3,3-trifluoropropanoate

methyl (2S)-2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-2-(2,2-dimethylpropanoylamino)-3,3,3-trifluoropropanoate (PubChem CID 28841007) has the molecular formula C17H21ClF3N3O5 and a molecular weight of 439.82 g/mol. Its IUPAC name is methyl (2S)-2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-2-(2,2-dimethylpropanoylamino)-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-2-(2,2-dimethylpropanoylamino)-3,3,3-trifluoropropanoate
PubChem CID28841007
Molecular FormulaC17H21ClF3N3O5
Molecular Weight439.82 g/mol
Exact Mass439.11
IUPAC Namemethyl (2S)-2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-2-(2,2-dimethylpropanoylamino)-3,3,3-trifluoropropanoate
SMILESCOC(=O)[C@@](NC(=O)Nc1cc(Cl)ccc1OC)(NC(=O)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C17H21ClF3N3O5/c1-15(2,3)12(25)23-16(13(26)29-5,17(19,20)21)24-14(27)22-10-8-9(18)6-7-11(10)28-4/h6-8H,1-5H3,(H,23,25)(H2,22,24,27)/t16-/m0/s1
InChIKeyUANVVRWVOMDEAJ-INIZCTEOSA-N
XLogP3.06
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.82
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide
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CID 113198111
N-[6-(5-chloro-2-methoxyanilino)pyridazin-3-yl]-2,2-dimethylpropanamide
CID 113047959
methyl 2-[(5-chloro-2-methoxyphenyl)carbamoylamino]acetate
CID 108875604
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CID 108875486
1-(5-chloro-2-methoxyphenyl)-3-(cyanomethyl)urea
CID 108864649
1-(5-chloro-2-methoxyphenyl)-3-prop-1-en-2-ylurea
CID 108910159
(E)-N-(5-chloro-2-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 8763385
N-(5-chloro-2-methoxyphenyl)-3-methoxy-3-methylbutanamide
CID 129040736
1-(5-chloro-2-methoxyphenyl)-3-(5-fluoro-2-methylphenyl)urea
CID 970503
1-(5-chloro-2-methoxyphenyl)-3-[(2R)-2-hydroxy-3-methoxy-2-methylpropyl]urea
CID 95352044
1-(5-chloro-2-methoxyphenyl)-3-[(E)-2-(4-methylphenyl)ethenyl]urea
CID 108907198

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-2-(2,2-dimethylpropanoylamino)-3,3,3-trifluoropropanoate?
The IUPAC name of methyl (2S)-2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-2-(2,2-dimethylpropanoylamino)-3,3,3-trifluoropropanoate (CID 28841007) is methyl (2S)-2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-2-(2,2-dimethylpropanoylamino)-3,3,3-trifluoropropanoate.
What is the SMILES notation for methyl (2S)-2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-2-(2,2-dimethylpropanoylamino)-3,3,3-trifluoropropanoate?
The canonical SMILES for methyl (2S)-2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-2-(2,2-dimethylpropanoylamino)-3,3,3-trifluoropropanoate is COC(=O)[C@@](NC(=O)Nc1cc(Cl)ccc1OC)(NC(=O)C(C)(C)C)C(F)(F)F.
What is the InChIKey of methyl (2S)-2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-2-(2,2-dimethylpropanoylamino)-3,3,3-trifluoropropanoate?
The InChIKey is UANVVRWVOMDEAJ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H21ClF3N3O5/c1-15(2,3)12(25)23-16(13(26)29-5,17(19,20)21)24-14(27)22-10-8-9(18)6-7-11(10)28-4/h6-8H,1-5H3,(H,23,25)(H2,22,24,27)/t16-/m0/s1.
What are the key properties of methyl (2S)-2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-2-(2,2-dimethylpropanoylamino)-3,3,3-trifluoropropanoate?
methyl (2S)-2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-2-(2,2-dimethylpropanoylamino)-3,3,3-trifluoropropanoate has a molecular weight of 439.82 g/mol, XLogP of 3.06, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-2-(2,2-dimethylpropanoylamino)-3,3,3-trifluoropropanoate is sourced from PubChem (CID 28841007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).