3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)-5-(2,2,2-trifluoroacetyl)oxybenzoyl]amino]acetyl]amino]propanoic acid

C20H23F3N4O6 — CID 91137713

IUPAC3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)-5-(2,2,2-trifluoroacetyl)oxybenzoyl]amino]acetyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)CNC(=O)c1cc(NC2=NCCCCC2)cc(OC(=O)C(F)(F)F)c1
InChIInChI=1S/C20H23F3N4O6/c21-20(22,23)19(32)33-14-9-12(18(31)26-11-16(28)25-7-5-17(29)30)8-13(10-14)27-15-4-2-1-3-6-24-15/h8-10H,1-7,11H2,(H,24,27)(H,25,28)(H,26,31)(H,29,30)
InChIKeyRRXQFAGJBUAYCQ-UHFFFAOYSA-N
MW472.42 g/mol
LogP1.86
Rot. Bonds8

About 3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)-5-(2,2,2-trifluoroacetyl)oxybenzoyl]amino]acetyl]amino]propanoic acid

3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)-5-(2,2,2-trifluoroacetyl)oxybenzoyl]amino]acetyl]amino]propanoic acid (PubChem CID 91137713) has the molecular formula C20H23F3N4O6 and a molecular weight of 472.42 g/mol. Its IUPAC name is 3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)-5-(2,2,2-trifluoroacetyl)oxybenzoyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)-5-(2,2,2-trifluoroacetyl)oxybenzoyl]amino]acetyl]amino]propanoic acid
PubChem CID91137713
Molecular FormulaC20H23F3N4O6
Molecular Weight472.42 g/mol
Exact Mass472.16
IUPAC Name3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)-5-(2,2,2-trifluoroacetyl)oxybenzoyl]amino]acetyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)CNC(=O)c1cc(NC2=NCCCCC2)cc(OC(=O)C(F)(F)F)c1
InChIInChI=1S/C20H23F3N4O6/c21-20(22,23)19(32)33-14-9-12(18(31)26-11-16(28)25-7-5-17(29)30)8-13(10-14)27-15-4-2-1-3-6-24-15/h8-10H,1-7,11H2,(H,24,27)(H,25,28)(H,26,31)(H,29,30)
InChIKeyRRXQFAGJBUAYCQ-UHFFFAOYSA-N
XLogP1.86
TPSA146.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)-5-(2,2,2-trifluoroacetyl)oxybenzoyl]amino]acetyl]amino]propanoic acid with MolForge

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Related Compounds

3-(3,5-dichlorophenyl)-3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 131721694
3-(3,5-dichlorophenyl)-3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]propanoate
CID 22608527
3-[[3,5-bis[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoyl]amino]propanoic acid
CID 57256242
2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)acetic acid;hydrochloride
CID 171336518
3,5-dimethoxy-N-[2-(3-methoxypropylamino)-2-oxoethyl]benzamide
CID 35513841
3-(3-bromo-2-hydroxy-5-iodophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid
CID 20745286
3,5-dimethoxy-N-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]benzamide
CID 18162820
3-[[4-[[3-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 10369245
4-fluoro-N-[2-oxo-2-[2-[4-(trifluoromethyl)phenoxy]ethylamino]ethyl]benzamide
CID 47059246
2-[[2-[(3,5-difluorobenzoyl)amino]acetyl]amino]acetic acid
CID 43387598
N-[2-[[3-(dimethylamino)-3-oxopropyl]amino]-2-oxoethyl]-4-phenylbenzamide
CID 55959369
5-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]amino]pentanoic acid
CID 119234912

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)-5-(2,2,2-trifluoroacetyl)oxybenzoyl]amino]acetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)-5-(2,2,2-trifluoroacetyl)oxybenzoyl]amino]acetyl]amino]propanoic acid (CID 91137713) is 3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)-5-(2,2,2-trifluoroacetyl)oxybenzoyl]amino]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)-5-(2,2,2-trifluoroacetyl)oxybenzoyl]amino]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)-5-(2,2,2-trifluoroacetyl)oxybenzoyl]amino]acetyl]amino]propanoic acid is O=C(O)CCNC(=O)CNC(=O)c1cc(NC2=NCCCCC2)cc(OC(=O)C(F)(F)F)c1.
What is the InChIKey of 3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)-5-(2,2,2-trifluoroacetyl)oxybenzoyl]amino]acetyl]amino]propanoic acid?
The InChIKey is RRXQFAGJBUAYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O6/c21-20(22,23)19(32)33-14-9-12(18(31)26-11-16(28)25-7-5-17(29)30)8-13(10-14)27-15-4-2-1-3-6-24-15/h8-10H,1-7,11H2,(H,24,27)(H,25,28)(H,26,31)(H,29,30).
What are the key properties of 3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)-5-(2,2,2-trifluoroacetyl)oxybenzoyl]amino]acetyl]amino]propanoic acid?
3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)-5-(2,2,2-trifluoroacetyl)oxybenzoyl]amino]acetyl]amino]propanoic acid has a molecular weight of 472.42 g/mol, XLogP of 1.86, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)-5-(2,2,2-trifluoroacetyl)oxybenzoyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 91137713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).