(2S)-2-amino-N-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-3-(1H-imidazol-5-yl)propanamide;2,2,2-trifluoroacetic acid

C24H25F3N4O4 — CID 167758195

IUPAC(2S)-2-amino-N-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-3-(1H-imidazol-5-yl)propanamide;2,2,2-trifluoroacetic acid
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)NCc1ccc(-c2ccc3c(c2)CCCO3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24N4O2.C2HF3O2/c23-20(11-19-13-24-14-26-19)22(27)25-12-15-3-5-16(6-4-15)17-7-8-21-18(10-17)2-1-9-28-21;3-2(4,5)1(6)7/h3-8,10,13-14,20H,1-2,9,11-12,23H2,(H,24,26)(H,25,27);(H,6,7)/t20-;/m0./s1
InChIKeyWQTJTWILUSSWFH-BDQAORGHSA-N
MW490.48 g/mol
LogP3.22
Rot. Bonds6

About (2S)-2-amino-N-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-3-(1H-imidazol-5-yl)propanamide;2,2,2-trifluoroacetic acid

(2S)-2-amino-N-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-3-(1H-imidazol-5-yl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 167758195) has the molecular formula C24H25F3N4O4 and a molecular weight of 490.48 g/mol. Its IUPAC name is (2S)-2-amino-N-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-3-(1H-imidazol-5-yl)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-amino-N-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-3-(1H-imidazol-5-yl)propanamide;2,2,2-trifluoroacetic acid
PubChem CID167758195
Molecular FormulaC24H25F3N4O4
Molecular Weight490.48 g/mol
Exact Mass490.18
IUPAC Name(2S)-2-amino-N-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-3-(1H-imidazol-5-yl)propanamide;2,2,2-trifluoroacetic acid
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)NCc1ccc(-c2ccc3c(c2)CCCO3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24N4O2.C2HF3O2/c23-20(11-19-13-24-14-26-19)22(27)25-12-15-3-5-16(6-4-15)17-7-8-21-18(10-17)2-1-9-28-21;3-2(4,5)1(6)7/h3-8,10,13-14,20H,1-2,9,11-12,23H2,(H,24,26)(H,25,27);(H,6,7)/t20-;/m0./s1
InChIKeyWQTJTWILUSSWFH-BDQAORGHSA-N
XLogP3.22
TPSA130.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-amino-3-(1H-imidazol-5-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanamide
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2-amino-3-(1H-imidazol-5-yl)-N-[(4-methoxyphenyl)methyl]propanamide
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3-amino-N-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]butanamide
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N-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119308776
(2R)-2-amino-N-[2-(4-fluorophenyl)ethyl]-3-(1H-imidazol-5-yl)propanamide
CID 156533963
(2S)-2-amino-3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid
CID 62717626
(3S)-3-amino-1-(1,3-benzodioxol-5-yl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride
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3-amino-4-(3,4-dihydro-2H-chromen-6-ylmethylamino)butanoic acid
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2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18221370
(2S)-2-amino-3-(1H-imidazol-5-yl)-N-(3-methylsulfanylpropyl)propanamide
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(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;cycloicosanone
CID 175600781

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-3-(1H-imidazol-5-yl)propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-amino-N-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-3-(1H-imidazol-5-yl)propanamide;2,2,2-trifluoroacetic acid (CID 167758195) is (2S)-2-amino-N-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-3-(1H-imidazol-5-yl)propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-amino-N-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-3-(1H-imidazol-5-yl)propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-amino-N-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-3-(1H-imidazol-5-yl)propanamide;2,2,2-trifluoroacetic acid is N[C@@H](Cc1cnc[nH]1)C(=O)NCc1ccc(-c2ccc3c(c2)CCCO3)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-N-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-3-(1H-imidazol-5-yl)propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is WQTJTWILUSSWFH-BDQAORGHSA-N. The full InChI is InChI=1S/C22H24N4O2.C2HF3O2/c23-20(11-19-13-24-14-26-19)22(27)25-12-15-3-5-16(6-4-15)17-7-8-21-18(10-17)2-1-9-28-21;3-2(4,5)1(6)7/h3-8,10,13-14,20H,1-2,9,11-12,23H2,(H,24,26)(H,25,27);(H,6,7)/t20-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-3-(1H-imidazol-5-yl)propanamide;2,2,2-trifluoroacetic acid?
(2S)-2-amino-N-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-3-(1H-imidazol-5-yl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 490.48 g/mol, XLogP of 3.22, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-3-(1H-imidazol-5-yl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167758195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).