methyl (2S)-3-(4-hydroxyphenyl)-2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]propanoate

C20H20F3N3O6 — CID 40790636

IUPACmethyl (2S)-3-(4-hydroxyphenyl)-2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C20H20F3N3O6/c1-32-19(29)16(10-12-2-5-14(27)6-3-12)25-18(28)8-9-24-15-7-4-13(20(21,22)23)11-17(15)26(30)31/h2-7,11,16,24,27H,8-10H2,1H3,(H,25,28)/t16-/m0/s1
InChIKeyKOMSMOCQIITCFV-INIZCTEOSA-N
MW455.39 g/mol
LogP3.02
Rot. Bonds9

About methyl (2S)-3-(4-hydroxyphenyl)-2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]propanoate

methyl (2S)-3-(4-hydroxyphenyl)-2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]propanoate (PubChem CID 40790636) has the molecular formula C20H20F3N3O6 and a molecular weight of 455.39 g/mol. Its IUPAC name is methyl (2S)-3-(4-hydroxyphenyl)-2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-hydroxyphenyl)-2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]propanoate
PubChem CID40790636
Molecular FormulaC20H20F3N3O6
Molecular Weight455.39 g/mol
Exact Mass455.13
IUPAC Namemethyl (2S)-3-(4-hydroxyphenyl)-2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C20H20F3N3O6/c1-32-19(29)16(10-12-2-5-14(27)6-3-12)25-18(28)8-9-24-15-7-4-13(20(21,22)23)11-17(15)26(30)31/h2-7,11,16,24,27H,8-10H2,1H3,(H,25,28)/t16-/m0/s1
InChIKeyKOMSMOCQIITCFV-INIZCTEOSA-N
XLogP3.02
TPSA130.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.39
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1-methoxypropan-2-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 51265088
N-(2-amino-2-methylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119627954
N-[2-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119501915
N-(2-amino-1-cyclopropylethyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride
CID 119615025
2,2-dimethyl-3-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]propanamide
CID 60557990
methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645
N-[2-(ethylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride
CID 119506796
methyl 2-[(2-methoxy-2-oxoethyl)-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]amino]acetate
CID 56580563
2-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid
CID 80537740
N-(2-amino-2-oxoethyl)-4-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]benzamide
CID 46494654
N-(4-chloro-2,5-dimethoxyphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 46531589
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 55502080

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-hydroxyphenyl)-2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]propanoate?
The IUPAC name of methyl (2S)-3-(4-hydroxyphenyl)-2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]propanoate (CID 40790636) is methyl (2S)-3-(4-hydroxyphenyl)-2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-(4-hydroxyphenyl)-2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]propanoate?
The canonical SMILES for methyl (2S)-3-(4-hydroxyphenyl)-2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]propanoate is COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of methyl (2S)-3-(4-hydroxyphenyl)-2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]propanoate?
The InChIKey is KOMSMOCQIITCFV-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20F3N3O6/c1-32-19(29)16(10-12-2-5-14(27)6-3-12)25-18(28)8-9-24-15-7-4-13(20(21,22)23)11-17(15)26(30)31/h2-7,11,16,24,27H,8-10H2,1H3,(H,25,28)/t16-/m0/s1.
What are the key properties of methyl (2S)-3-(4-hydroxyphenyl)-2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]propanoate?
methyl (2S)-3-(4-hydroxyphenyl)-2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]propanoate has a molecular weight of 455.39 g/mol, XLogP of 3.02, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-hydroxyphenyl)-2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]propanoate is sourced from PubChem (CID 40790636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).