2-amino-2-(2-fluoro-2-heptoxycarbonylcyclopropyl)-3-(9H-xanthen-9-yl)propanoic acid

C27H32FNO5 — CID 74369083

IUPAC2-amino-2-(2-fluoro-2-heptoxycarbonylcyclopropyl)-3-(9H-xanthen-9-yl)propanoic acid
SMILESCCCCCCCOC(=O)C1(F)CC1C(N)(CC1c2ccccc2Oc2ccccc21)C(=O)O
InChIInChI=1S/C27H32FNO5/c1-2-3-4-5-10-15-33-25(32)26(28)17-23(26)27(29,24(30)31)16-20-18-11-6-8-13-21(18)34-22-14-9-7-12-19(20)22/h6-9,11-14,20,23H,2-5,10,15-17,29H2,1H3,(H,30,31)
InChIKeyKODSEJACNKIQDH-UHFFFAOYSA-N
MW469.55 g/mol
LogP5.34
Rot. Bonds11

About 2-amino-2-(2-fluoro-2-heptoxycarbonylcyclopropyl)-3-(9H-xanthen-9-yl)propanoic acid

2-amino-2-(2-fluoro-2-heptoxycarbonylcyclopropyl)-3-(9H-xanthen-9-yl)propanoic acid (PubChem CID 74369083) has the molecular formula C27H32FNO5 and a molecular weight of 469.55 g/mol. Its IUPAC name is 2-amino-2-(2-fluoro-2-heptoxycarbonylcyclopropyl)-3-(9H-xanthen-9-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-2-(2-fluoro-2-heptoxycarbonylcyclopropyl)-3-(9H-xanthen-9-yl)propanoic acid
PubChem CID74369083
Molecular FormulaC27H32FNO5
Molecular Weight469.55 g/mol
Exact Mass469.23
IUPAC Name2-amino-2-(2-fluoro-2-heptoxycarbonylcyclopropyl)-3-(9H-xanthen-9-yl)propanoic acid
SMILESCCCCCCCOC(=O)C1(F)CC1C(N)(CC1c2ccccc2Oc2ccccc21)C(=O)O
InChIInChI=1S/C27H32FNO5/c1-2-3-4-5-10-15-33-25(32)26(28)17-23(26)27(29,24(30)31)16-20-18-11-6-8-13-21(18)34-22-14-9-7-12-19(20)22/h6-9,11-14,20,23H,2-5,10,15-17,29H2,1H3,(H,30,31)
InChIKeyKODSEJACNKIQDH-UHFFFAOYSA-N
XLogP5.34
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.55
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

trans-(1S,2S)-2-[1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]cyclopropane-1-carboxylic acid
CID 10713043
trans-(1S,2S)-2-[(1R)-1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]cyclopropane-1-carboxylic acid
CID 10807972
cis-(1S,3S)-2-[1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]-3-ethylcyclopropane-1-carboxylic acid
CID 158023291
dioctyl 1,3-benzodioxole-2,2-dicarboxylate
CID 139836518
1-(9H-xanthen-9-yl)pentan-1-one
CID 141493444
(2-cyclohexylphenyl) pentyl carbonate
CID 154072254
octyl N-[(9R)-4-methyl-9H-xanthen-9-yl]carbamate
CID 98547012
octyl 3-anilinopropanoate
CID 63541566
butyl 6-phenyl-2-azaspiro[3.4]octane-2-carboxylate
CID 175842476
2-O-(1-adamantylmethyl) 1-O-hexyl benzene-1,2-dicarboxylate
CID 6423324
tridecyl adamantane-1-carboxylate
CID 585445
3-(dimethylamino)propyl 9H-xanthene-9-carboxylate
CID 661681

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(2-fluoro-2-heptoxycarbonylcyclopropyl)-3-(9H-xanthen-9-yl)propanoic acid?
The IUPAC name of 2-amino-2-(2-fluoro-2-heptoxycarbonylcyclopropyl)-3-(9H-xanthen-9-yl)propanoic acid (CID 74369083) is 2-amino-2-(2-fluoro-2-heptoxycarbonylcyclopropyl)-3-(9H-xanthen-9-yl)propanoic acid.
What is the SMILES notation for 2-amino-2-(2-fluoro-2-heptoxycarbonylcyclopropyl)-3-(9H-xanthen-9-yl)propanoic acid?
The canonical SMILES for 2-amino-2-(2-fluoro-2-heptoxycarbonylcyclopropyl)-3-(9H-xanthen-9-yl)propanoic acid is CCCCCCCOC(=O)C1(F)CC1C(N)(CC1c2ccccc2Oc2ccccc21)C(=O)O.
What is the InChIKey of 2-amino-2-(2-fluoro-2-heptoxycarbonylcyclopropyl)-3-(9H-xanthen-9-yl)propanoic acid?
The InChIKey is KODSEJACNKIQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FNO5/c1-2-3-4-5-10-15-33-25(32)26(28)17-23(26)27(29,24(30)31)16-20-18-11-6-8-13-21(18)34-22-14-9-7-12-19(20)22/h6-9,11-14,20,23H,2-5,10,15-17,29H2,1H3,(H,30,31).
What are the key properties of 2-amino-2-(2-fluoro-2-heptoxycarbonylcyclopropyl)-3-(9H-xanthen-9-yl)propanoic acid?
2-amino-2-(2-fluoro-2-heptoxycarbonylcyclopropyl)-3-(9H-xanthen-9-yl)propanoic acid has a molecular weight of 469.55 g/mol, XLogP of 5.34, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(2-fluoro-2-heptoxycarbonylcyclopropyl)-3-(9H-xanthen-9-yl)propanoic acid is sourced from PubChem (CID 74369083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).