(2S)-4-(3-carbamimidoylphenoxy)-2-[(4-carbamoylbenzoyl)amino]butanoic acid;2,2,2-trifluoroacetic acid

C21H21F3N4O7 — CID 68830728

IUPAC(2S)-4-(3-carbamimidoylphenoxy)-2-[(4-carbamoylbenzoyl)amino]butanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(OCC[C@H](NC(=O)c2ccc(C(N)=O)cc2)C(=O)O)c1
InChIInChI=1S/C19H20N4O5.C2HF3O2/c20-16(21)13-2-1-3-14(10-13)28-9-8-15(19(26)27)23-18(25)12-6-4-11(5-7-12)17(22)24;3-2(4,5)1(6)7/h1-7,10,15H,8-9H2,(H3,20,21)(H2,22,24)(H,23,25)(H,26,27);(H,6,7)/t15-;/m0./s1
InChIKeyQQZFXIBCHJDXAM-RSAXXLAASA-N
MW498.41 g/mol
LogP1.35
Rot. Bonds9

About (2S)-4-(3-carbamimidoylphenoxy)-2-[(4-carbamoylbenzoyl)amino]butanoic acid;2,2,2-trifluoroacetic acid

(2S)-4-(3-carbamimidoylphenoxy)-2-[(4-carbamoylbenzoyl)amino]butanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 68830728) has the molecular formula C21H21F3N4O7 and a molecular weight of 498.41 g/mol. Its IUPAC name is (2S)-4-(3-carbamimidoylphenoxy)-2-[(4-carbamoylbenzoyl)amino]butanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-4-(3-carbamimidoylphenoxy)-2-[(4-carbamoylbenzoyl)amino]butanoic acid;2,2,2-trifluoroacetic acid
PubChem CID68830728
Molecular FormulaC21H21F3N4O7
Molecular Weight498.41 g/mol
Exact Mass498.14
IUPAC Name(2S)-4-(3-carbamimidoylphenoxy)-2-[(4-carbamoylbenzoyl)amino]butanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(OCC[C@H](NC(=O)c2ccc(C(N)=O)cc2)C(=O)O)c1
InChIInChI=1S/C19H20N4O5.C2HF3O2/c20-16(21)13-2-1-3-14(10-13)28-9-8-15(19(26)27)23-18(25)12-6-4-11(5-7-12)17(22)24;3-2(4,5)1(6)7/h1-7,10,15H,8-9H2,(H3,20,21)(H2,22,24)(H,23,25)(H,26,27);(H,6,7)/t15-;/m0./s1
InChIKeyQQZFXIBCHJDXAM-RSAXXLAASA-N
XLogP1.35
TPSA205.89 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.41
LogP ≤ 51.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(3R)-4-(3-carbamimidoylphenoxy)-3-[(4-phenylbenzoyl)amino]butanoic acid;2,2,2-trifluoroacetic acid
CID 68831662
ethyl (3R)-3-[(4-carbamimidoylbenzoyl)amino]-4-(3-carbamimidoylphenoxy)butanoate;bis(2,2,2-trifluoroacetic acid)
CID 160941767
(2S)-2-amino-N-[3-(3-carbamimidoylphenoxy)propyl]propanamide
CID 59749242
3-(4,4,4-trifluorobutoxy)benzenecarboximidamide
CID 115514127
3-(2-phenoxyethoxy)benzenecarboximidamide;hydrochloride
CID 82253521
2-[1-azabicyclo[2.2.2]octan-3-yl-[2-(3-carbamimidoylphenoxy)ethyl]amino]acetamide;tris(2,2,2-trifluoroacetic acid)
CID 173115790
1-[4-[3-(3-carbamimidoylphenoxy)propoxy]phenyl]-3-phenylurea
CID 100961082
4-carbamimidoyl-N-[2-(3-carbamimidoylphenyl)sulfanylethyl]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 87591344
3-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarboximidamide
CID 61491165
(2R)-2-[(4-carbamimidoylbenzoyl)amino]-3-[4-(carboxymethoxy)phenyl]propanoic acid;hydrate
CID 70050016
N-[2-(3-carbamimidoylphenoxy)ethyl]-3-(4-carbamimidoylphenyl)prop-2-enamide
CID 73411479
4-carbamimidoyl-N-(1-oxo-1,3-diphenylpropan-2-yl)benzamide
CID 174325518

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3-carbamimidoylphenoxy)-2-[(4-carbamoylbenzoyl)amino]butanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-4-(3-carbamimidoylphenoxy)-2-[(4-carbamoylbenzoyl)amino]butanoic acid;2,2,2-trifluoroacetic acid (CID 68830728) is (2S)-4-(3-carbamimidoylphenoxy)-2-[(4-carbamoylbenzoyl)amino]butanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-4-(3-carbamimidoylphenoxy)-2-[(4-carbamoylbenzoyl)amino]butanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-4-(3-carbamimidoylphenoxy)-2-[(4-carbamoylbenzoyl)amino]butanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(OCC[C@H](NC(=O)c2ccc(C(N)=O)cc2)C(=O)O)c1.
What is the InChIKey of (2S)-4-(3-carbamimidoylphenoxy)-2-[(4-carbamoylbenzoyl)amino]butanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is QQZFXIBCHJDXAM-RSAXXLAASA-N. The full InChI is InChI=1S/C19H20N4O5.C2HF3O2/c20-16(21)13-2-1-3-14(10-13)28-9-8-15(19(26)27)23-18(25)12-6-4-11(5-7-12)17(22)24;3-2(4,5)1(6)7/h1-7,10,15H,8-9H2,(H3,20,21)(H2,22,24)(H,23,25)(H,26,27);(H,6,7)/t15-;/m0./s1.
What are the key properties of (2S)-4-(3-carbamimidoylphenoxy)-2-[(4-carbamoylbenzoyl)amino]butanoic acid;2,2,2-trifluoroacetic acid?
(2S)-4-(3-carbamimidoylphenoxy)-2-[(4-carbamoylbenzoyl)amino]butanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 498.41 g/mol, XLogP of 1.35, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(3-carbamimidoylphenoxy)-2-[(4-carbamoylbenzoyl)amino]butanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68830728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).