(2S)-2-[(2-aminoacetyl)amino]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-phenylpropanamide

C21H18F3N3O4 — CID 24753988

IUPAC(2S)-2-[(2-aminoacetyl)amino]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-phenylpropanamide
SMILESNCC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIInChI=1S/C21H18F3N3O4/c22-21(23,24)15-10-19(29)31-17-9-13(6-7-14(15)17)26-20(30)16(27-18(28)11-25)8-12-4-2-1-3-5-12/h1-7,9-10,16H,8,11,25H2,(H,26,30)(H,27,28)/t16-/m0/s1
InChIKeyNHUKEOWPMJKWGH-INIZCTEOSA-N
MW433.39 g/mol
LogP2.44
Rot. Bonds6

About (2S)-2-[(2-aminoacetyl)amino]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-phenylpropanamide

(2S)-2-[(2-aminoacetyl)amino]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-phenylpropanamide (PubChem CID 24753988) has the molecular formula C21H18F3N3O4 and a molecular weight of 433.39 g/mol. Its IUPAC name is (2S)-2-[(2-aminoacetyl)amino]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(2-aminoacetyl)amino]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-phenylpropanamide
PubChem CID24753988
Molecular FormulaC21H18F3N3O4
Molecular Weight433.39 g/mol
Exact Mass433.12
IUPAC Name(2S)-2-[(2-aminoacetyl)amino]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-phenylpropanamide
SMILESNCC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIInChI=1S/C21H18F3N3O4/c22-21(23,24)15-10-19(29)31-17-9-13(6-7-14(15)17)26-20(30)16(27-18(28)11-25)8-12-4-2-1-3-5-12/h1-7,9-10,16H,8,11,25H2,(H,26,30)(H,27,28)/t16-/m0/s1
InChIKeyNHUKEOWPMJKWGH-INIZCTEOSA-N
XLogP2.44
TPSA114.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

[(2S)-6-acetamido-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]hexan-2-yl]carbamic acid
CID 162538425
(3S)-3-acetamido-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]hexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 163341953
(2R)-2-[(2-aminoacetyl)amino]-N-methyl-3-phenylpropanamide
CID 11142613
N-[1-[[4-(difluoromethyl)-2-oxochromen-7-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide fluoride
CID 161251538
(2S)-2-[(2-aminoacetyl)amino]-N-(3-fluoro-2-oxochromen-4-yl)-3-phenylpropanamide
CID 87110254
5-[[1-[[3-carboxy-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]propan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid
CID 134692554
7-hydrazinyl-4-(trifluoromethyl)chromen-2-one
CID 53404250
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-oxo-4-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]butanoic acid
CID 25108583
N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]octanamide
CID 89057127
N-benzyl-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetamide
CID 18165439
N-[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 42904742
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]hexanamide
CID 90663057

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-aminoacetyl)amino]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(2-aminoacetyl)amino]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-phenylpropanamide (CID 24753988) is (2S)-2-[(2-aminoacetyl)amino]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(2-aminoacetyl)amino]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(2-aminoacetyl)amino]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-phenylpropanamide is NCC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1.
What is the InChIKey of (2S)-2-[(2-aminoacetyl)amino]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-phenylpropanamide?
The InChIKey is NHUKEOWPMJKWGH-INIZCTEOSA-N. The full InChI is InChI=1S/C21H18F3N3O4/c22-21(23,24)15-10-19(29)31-17-9-13(6-7-14(15)17)26-20(30)16(27-18(28)11-25)8-12-4-2-1-3-5-12/h1-7,9-10,16H,8,11,25H2,(H,26,30)(H,27,28)/t16-/m0/s1.
What are the key properties of (2S)-2-[(2-aminoacetyl)amino]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-phenylpropanamide?
(2S)-2-[(2-aminoacetyl)amino]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-phenylpropanamide has a molecular weight of 433.39 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-aminoacetyl)amino]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-phenylpropanamide is sourced from PubChem (CID 24753988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).